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.

TransitionFrequencyObs.-Cal.
JK−1K+1JK −1K +1

9 7 3 872 22919.90a−.36
10 2 9 9 2 822802.20a−.13
10 4 7 94 6 25605.20a−.34
10 6 59 64 25692.90a−.16
10 6 4 9 6 3 25720.60a.04
107 3 9 72 25546.60a−.44
10 8 2 98 1 25446.90a.02
10 919 9 0 25380.00a.01
13 5912 58 33567.45a−.20
136 8 12 6 7 33776.80a.00
13 6 7 126 6 34250.80a−.11
13 7 7 12 7 6 33579.65a−.10
13 7 6 1275 33628.74a.12
13 9 5 12 9 4 33217.40a.28
14 4 11 134 10 34626.90a−.20
14 78137 7 36305.60a−.25
147 7 13 7636433.93a.15
14 8 7 13 8 6 36058.00a.32
14 8 6 13 8 5 36067.50a.15
15 2 13 14212 34764.70a.09
15 3 12 14311 36977.20a−.14
15 4 12 144 11 36690.20a.14
15 610 14 6 939049.10a−.06
15 7 9 14 78 39041.60a.24
15 7 8 14 7 7 39339.60a−.27
15 8 8 148 7 38774.90a.26
15 8 7 1486 38803.40a.27
16 4 1315412 38713.60a.35
18 0 18 170 17 36750.20a.07
20 7 13 19 7 12 55324.10.17
21 7 14 20 713 58107.00−.08
21 8 14 208 13 55125.30.05
21 9 12 209 11 55578.20.30
21 913 20912 55076.80.24
22 6 16 21615 57746.00−.30
22 7 15 21714 60513.00.01
22 814 21 813 60609.60−.16
22 9 13 21912 58791.90−.11
22 12 10 21 12 9 56794.00−.21
22 13 9 21138 56556.80−.31
22 148 2114 7 56374.80−.01
22 15 721 15 6 56230.60.20
22 16 6 21165 56113.80.28
22 17 5 21 174 56017.10−.20
22 18 4 2118 3 55937.00.03
2219 3 21 192 55868.80−.28
22 20 2 21 20 1 55811.10−.01
23 212 22 211 58342.10.17
23 20 3 22202 58399.20.19
23 194 22 19 3 58465.50.21
23 18 5 22 18 4 58543.00.02
23 17 6 2217 5 58634.90−.13
2316 7 2216 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 1210 59535.40−.14
23 11 12 2211 11 59931.00.07
23 10 1322 10 12 60633.20−.13
23 9 14 22 9 13 62173.00.17
23 6 17 22 6 16 59400.50.22
24 23 123 230 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 1213231212 62297.00.07
24 11 13 23 11 12 62793.30−.22
24 11 14 23 11 13 62709.60.19
24 6 18 236 17 61127.50.12
25 6 19 24 618 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
25 241 24 24 0 63354.70.38
25 23 2 24 23 1 63403.20−.07
25 22 3 24 22 2 63458.70−.18
2681825817 70796.70.10
261016251015 70507.00.18
261214251213 67953.00−.16
261412251411 67163.60.06
26 224 25 223 66051.30−.01
2791926918 70443.10.05
271117261116 71220.20−.27
27 12 15 2612 14 70856.10.06
27 1314 2613 13 70288.20−.21
28 226 27225 71256.00.13
28 24427243 71108.90−.10
28 26227261 70994.40.11
29 22728226 73868.50−.10
29 24528244 73705.30.03
29 25428253 73637.80−.03
29 26328262 73577.80−.09
29 27228271 73524.40.09
29 28 128280 73476.20.03
30 72429723 72553.20−.02

a[10].