Millimeter-Wave Rotational Spectrum, Barrier to Internal Rotation, and DFT Calculation of o-Tolunitrile

Table 3

Observed rotational transition frequencies (MHz) of the E-species of o-tolunitrile in the ground torsional state.

J ′	K ′ −1	K ′ +1	←	J	K −1	K +1	Frequency	ν A-ν E	Obs.-Calc.
13	7	6		12	7	5	33584.23^b	44.51	−0.15
13	9	5		12	9	4	33209.55^b	7.85	0.44
14	4	11		13	4	10	34619.10^b	7.80	0.09
14	7	8		13	7	7	36358.30^b	−52.7	−0.35
14	7	7		13	7	6	36352.38^b	81.55	0.42
14	8	6		13	8	5	36042.13^b	25.37	−0.04
15	3	13		14	3	12	34735.40^b	6.30	0.47
15	6	10		14	6	9	39083.80^b	−34.70	−0.43
15	7	8		14	7	7	39207.80^b	131.80	−0.16
15	8	8		14	8	7	38782.25^b	−7.35	0.46
15	8	7		14	8	6	38765.50^b	37.90	0.31
16	4	13		15	4	12	38705.90^b	7.70	−0.42
21	7	14		20	7	13	58077.80	29.20	0.48
21	8	13		20	8	12	57193.00	74.00	0.47
21	8	14		20	8	13	55149.10	−23.80	−0.27
21	9	12		20	9	11	55399.80	178.40	0.47
22	9	13		21	9	12	58624.00	167.60	−0.25
22	6	16		21	6	15	57732.80	13.00	−0.46
22	7	15		21	7	14	60489.60	23.40	−0.26
22	8	14		21	8	13	60558.40	51.20	0.24
22	12	10		21	12	9	56763.20	30.80	−0.26
22	13	9		21	13	8	56528.20	28.50	−0.06
22	14	8		21	14	7	56347.80	27.00	−0.14
22	15	7		21	15	6	56204.20	26.40	0.25
22	16	6		21	16	5	56088.20	25.80	0.40
22	17	5		21	17	4	55992.40	24.40	−0.41
22	18	4		21	18	3	55912.30	24.70	0.33
22	19	3		21	19	2	55845.10	23.70	−0.30
23	6	17		22	6	16	59387.40	13.10	−0.15
23	9	14		22	9	13	62056.80	116.20	−0.05
23	10	13		22	10	12	60476.00	157.20	−0.23
23	11	12		22	11	11	59876.40	54.60	0.11
23	12	11		22	12	10	59501.20	34.20	−0.38
23	13	10		22	13	9	59226.90	30.80	0.02
23	14	9		22	14	8	59017.00	29.40	0.36
23	15	8		22	15	7	58851.80	28.20	0.34
23	16	7		22	16	6	58718.30	27.10	0.12
23	17	6		22	17	5	58608.40	26.30	0.01
23	18	5		22	18	4	58517.10	25.90	0.12
23	19	4		22	19	3	58439.90	25.90	0.54
23	20	3		22	20	2	58374.00	25.40	0.39
23	21	2		22	21	1	58317.10	25.00	0.28
24	6	18		23	6	17	61113.90	13.60	0.02
24	11	13		23	11	12	62712.80	80.20	−0.27
24	11	14		23	11	13	62740.00	−30.00	−0.11
24	12	12		23	12	11	62264.90	40.10	0.20
24	13	11		23	13	10	61945.10	33.20	−0.07
24	13	12		23	13	11	61965.60	12.80	0.17
24	14	10		23	14	9	61702.80	31.40	0.35
24	15	9		23	15	8	61513.20	29.40	−0.24
24	15	10		23	15	9	61529.00	13.60	0.09
24	16	8		23	16	7	61360.40	28.40	−0.22
24	16	9		23	16	8	61375.30	13.50	0.03
24	17	7		23	17	6	61234.60	28.00	0.16
24	17	8		23	17	7	61249.30	13.30	0.01
24	18	6		23	18	5	61130.40	27.20	−0.03
24	18	7		23	18	6	61145.00	12.60	−0.43
24	19	5		23	19	4	61042.30	26.60	−0.14
24	19	6		23	19	5	61056.70	12.20	−0.52
24	20	4		23	20	3	60967.30	26.50	0.16
24	21	3		23	21	2	60903.00	26.10	0.09
24	22	2		23	22	1	60847.00	25.60	−0.11
24	23	1		23	23	0	60798.10	25.30	−0.16
25	24	1		24	24	0	63328.00	26.70	0.25
25	24	2		24	24	1	63343.80	10.90	−0.19
25	23	2		24	23	1	63376.50	26.70	−0.01
25	23	3		24	23	2	63392.10	11.10	−0.47
25	22	3		24	22	2	63431.40	27.30	0.31
25	22	4		24	22	3	63447.10	11.60	−0.43
25	6	19		24	6	18	62921.80	14.10	0.12
25	8	17		24	8	16	68807.80	26.20	0.26
25	9	17		24	9	16	65728.90	3.20	−0.11
25	10	15		24	10	14	66877.50	170.50	−0.29
25	22	4		25	22	3	66022.80	28.50	0.21
26	14	12		25	14	11	67128.20	35.40	−0.16
26	12	14		25	12	13	67887.10	65.90	−0.22
26	10	16		25	10	15	70390.50	116.50	−0.22
26	8	18		25	8	17	70775.70	21.00	−0.09
27	12	15		26	12	14	70759.10	97.00	−0.31
27	9	19		26	9	18	70426.50	17.00	−0.10
27	13	14		26	13	13	70241.90	46.30	−0.50
27	11	17		26	11	16	71365.20	145.00	0.09
28	22	6		27	22	5	71224.90	31.10	0.12
28	24	4		27	24	3	71078.90	30.00	0.21
28	26	2		27	26	1	70964.60	30.00	0.40
29	22	7		28	22	6	73836.10	32.40	0.04
29	24	5		28	24	4	73673.60	31.70	0.19
29	25	4		28	25	3	73606.70	31.10	−0.05
29	26	3		28	26	2	73547.00	30.80	−0.02
29	27	2		28	27	1	73493.90	30.50	−0.02
29	28	1		28	28	0	73446.10	30.10	−0.13
30	7	24		29	7	23	72544.30	8.90	−0.25

^b[10].