Research Article
Millimeter-Wave Rotational Spectrum, Barrier to Internal Rotation, and DFT Calculation of o-Tolunitrile
Table 1
Observed rotational transition frequencies (MHz) of the A-species of o-tolunitrile in the ground torsional state.
| Transition | Frequency | Obs.-Cal. | J
′
| K
′
−1 | K
′
+1 | ← | J | K −1 | K +1 | | |
| 9 | 7 | 3 | | 8 | 7 | 2 | 22919.90a | −.36 | 10 | 2 | 9 | | 9 | 2 | 8 | 22802.20a | −.13 | 10 | 4 | 7 | | 9 | 4 | 6 | 25605.20a | −.34 | 10 | 6 | 5 | | 9 | 6 | 4 | 25692.90a | −.16 | 10 | 6 | 4 | | 9 | 6 | 3 | 25720.60a | .04 | 10 | 7 | 3 | | 9 | 7 | 2 | 25546.60a | −.44 | 10 | 8 | 2 | | 9 | 8 | 1 | 25446.90a | .02 | 10 | 9 | 1 | | 9 | 9 | 0 | 25380.00a | .01 | 13 | 5 | 9 | | 12 | 5 | 8 | 33567.45a | −.20 | 13 | 6 | 8 | | 12 | 6 | 7 | 33776.80a | .00 | 13 | 6 | 7 | | 12 | 6 | 6 | 34250.80a | −.11 | 13 | 7 | 7 | | 12 | 7 | 6 | 33579.65a | −.10 | 13 | 7 | 6 | | 12 | 7 | 5 | 33628.74a | .12 | 13 | 9 | 5 | | 12 | 9 | 4 | 33217.40a | .28 | 14 | 4 | 11 | | 13 | 4 | 10 | 34626.90a | −.20 | 14 | 7 | 8 | | 13 | 7 | 7 | 36305.60a | −.25 | 14 | 7 | 7 | | 13 | 7 | 6 | 36433.93a | .15 | 14 | 8 | 7 | | 13 | 8 | 6 | 36058.00a | .32 | 14 | 8 | 6 | | 13 | 8 | 5 | 36067.50a | .15 | 15 | 2 | 13 | | 14 | 2 | 12 | 34764.70a | .09 | 15 | 3 | 12 | | 14 | 3 | 11 | 36977.20a | −.14 | 15 | 4 | 12 | | 14 | 4 | 11 | 36690.20a | .14 | 15 | 6 | 10 | | 14 | 6 | 9 | 39049.10a | −.06 | 15 | 7 | 9 | | 14 | 7 | 8 | 39041.60a | .24 | 15 | 7 | 8 | | 14 | 7 | 7 | 39339.60a | −.27 | 15 | 8 | 8 | | 14 | 8 | 7 | 38774.90a | .26 | 15 | 8 | 7 | | 14 | 8 | 6 | 38803.40a | .27 | 16 | 4 | 13 | | 15 | 4 | 12 | 38713.60a | .35 | 18 | 0 | 18 | | 17 | 0 | 17 | 36750.20a | .07 | 20 | 7 | 13 | | 19 | 7 | 12 | 55324.10 | .17 | 21 | 7 | 14 | | 20 | 7 | 13 | 58107.00 | −.08 | 21 | 8 | 14 | | 20 | 8 | 13 | 55125.30 | .05 | 21 | 9 | 12 | | 20 | 9 | 11 | 55578.20 | .30 | 21 | 9 | 13 | | 20 | 9 | 12 | 55076.80 | .24 | 22 | 6 | 16 | | 21 | 6 | 15 | 57746.00 | −.30 | 22 | 7 | 15 | | 21 | 7 | 14 | 60513.00 | .01 | 22 | 8 | 14 | | 21 | 8 | 13 | 60609.60 | −.16 | 22 | 9 | 13 | | 21 | 9 | 12 | 58791.90 | −.11 | 22 | 12 | 10 | | 21 | 12 | 9 | 56794.00 | −.21 | 22 | 13 | 9 | | 21 | 13 | 8 | 56556.80 | −.31 | 22 | 14 | 8 | | 21 | 14 | 7 | 56374.80 | −.01 | 22 | 15 | 7 | | 21 | 15 | 6 | 56230.60 | .20 | 22 | 16 | 6 | | 21 | 16 | 5 | 56113.80 | .28 | 22 | 17 | 5 | | 21 | 17 | 4 | 56017.10 | −.20 | 22 | 18 | 4 | | 21 | 18 | 3 | 55937.00 | .03 | 22 | 19 | 3 | | 21 | 19 | 2 | 55868.80 | −.28 | 22 | 20 | 2 | | 21 | 20 | 1 | 55811.10 | −.01 | 23 | 21 | 2 | | 22 | 21 | 1 | 58342.10 | .17 | 23 | 20 | 3 | | 22 | 20 | 2 | 58399.20 | .19 | 23 | 19 | 4 | | 22 | 19 | 3 | 58465.50 | .21 | 23 | 18 | 5 | | 22 | 18 | 4 | 58543.00 | .02 | 23 | 17 | 6 | | 22 | 17 | 5 | 58634.90 | −.13 | 23 | 16 | 7 | | 22 | 16 | 6 | 58745.40 | −.04 | 23 | 15 | 8 | | 22 | 15 | 7 | 58880.00 | .14 | 23 | 14 | 9 | | 22 | 14 | 8 | 59046.40 | −.06 | 23 | 13 | 10 | | 22 | 13 | 9 | 59257.70 | −.10 | 23 | 12 | 11 | | 22 | 12 | 10 | 59535.40 | −.14 | 23 | 11 | 12 | | 22 | 11 | 11 | 59931.00 | .07 | 23 | 10 | 13 | | 22 | 10 | 12 | 60633.20 | −.13 | 23 | 9 | 14 | | 22 | 9 | 13 | 62173.00 | .17 | 23 | 6 | 17 | | 22 | 6 | 16 | 59400.50 | .22 | 24 | 23 | 1 | | 23 | 23 | 0 | 60823.00 | −.11 | 24 | 22 | 2 | | 23 | 22 | 1 | 60872.60 | −.05 | 24 | 21 | 3 | | 23 | 21 | 2 | 60929.10 | .14 | 24 | 20 | 4 | | 23 | 20 | 3 | 60993.80 | −.03 | 24 | 19 | 5 | | 23 | 19 | 4 | 61068.90 | -.33 | 24 | 18 | 6 | | 23 | 18 | 5 | 61157.60 | −.09 | 24 | 17 | 7 | | 23 | 17 | 6 | 61262.60 | −.05 | 24 | 16 | 8 | | 23 | 16 | 7 | 61388.80 | .01 | 24 | 15 | 9 | | 23 | 15 | 8 | 61542.60 | −.12 | 24 | 14 | 10 | | 23 | 14 | 9 | 61734.20 | −.01 | 24 | 13 | 11 | | 23 | 13 | 10 | 61978.30 | −.35 | 24 | 12 | 12 | | 23 | 12 | 11 | 62305.00 | .19 | 24 | 12 | 13 | | 23 | 12 | 12 | 62297.00 | .07 | 24 | 11 | 13 | | 23 | 11 | 12 | 62793.30 | −.22 | 24 | 11 | 14 | | 23 | 11 | 13 | 62709.60 | .19 | 24 | 6 | 18 | | 23 | 6 | 17 | 61127.50 | .12 | 25 | 6 | 19 | | 24 | 6 | 18 | 62935.70 | .06 | 25 | 8 | 17 | | 24 | 8 | 16 | 68834.00 | −.07 | 25 | 9 | 16 | | 24 | 9 | 15 | 69015.60 | .09 | 25 | 9 | 17 | | 24 | 9 | 16 | 65732.10 | .28 | 25 | 10 | 15 | | 24 | 10 | 14 | 67048.00 | .09 | 25 | 24 | 1 | | 24 | 24 | 0 | 63354.70 | .38 | 25 | 23 | 2 | | 24 | 23 | 1 | 63403.20 | −.07 | 25 | 22 | 3 | | 24 | 22 | 2 | 63458.70 | −.18 | 26 | 8 | 18 | | 25 | 8 | 17 | 70796.70 | .10 | 26 | 10 | 16 | | 25 | 10 | 15 | 70507.00 | .18 | 26 | 12 | 14 | | 25 | 12 | 13 | 67953.00 | −.16 | 26 | 14 | 12 | | 25 | 14 | 11 | 67163.60 | .06 | 26 | 22 | 4 | | 25 | 22 | 3 | 66051.30 | −.01 | 27 | 9 | 19 | | 26 | 9 | 18 | 70443.10 | .05 | 27 | 11 | 17 | | 26 | 11 | 16 | 71220.20 | −.27 | 27 | 12 | 15 | | 26 | 12 | 14 | 70856.10 | .06 | 27 | 13 | 14 | | 26 | 13 | 13 | 70288.20 | −.21 | 28 | 22 | 6 | | 27 | 22 | 5 | 71256.00 | .13 | 28 | 24 | 4 | | 27 | 24 | 3 | 71108.90 | −.10 | 28 | 26 | 2 | | 27 | 26 | 1 | 70994.40 | .11 | 29 | 22 | 7 | | 28 | 22 | 6 | 73868.50 | −.10 | 29 | 24 | 5 | | 28 | 24 | 4 | 73705.30 | .03 | 29 | 25 | 4 | | 28 | 25 | 3 | 73637.80 | −.03 | 29 | 26 | 3 | | 28 | 26 | 2 | 73577.80 | −.09 | 29 | 27 | 2 | | 28 | 27 | 1 | 73524.40 | .09 | 29 | 28 | 1 | | 28 | 28 | 0 | 73476.20 | .03 | 30 | 7 | 24 | | 29 | 7 | 23 | 72553.20 | −.02 |
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a[10].
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