Millimeter-Wave Rotational Spectra of trans-Acrolein (Propenal) (CH₂CHCOH): A DC Discharge Product of Allyl Alcohol (CH₂CHCH₂OH) Vapor and DFT Calculation

Table 1

Microwave and millimeter wave rotational transition frequencies of trans-propenal (CH₂CHCOH) in the ground and excited torsional states (in MHz.).

Transitions						Torsional levels
𝐽^	𝐾^−1	𝐾^+1	𝐽^	𝐾^−1	𝐾^+1	𝑣=0		𝑣=1		𝑣=2		𝑣=3
						Obs. Freq.	Obs. − cal.	Obs. Freq.	Obs. − cal.	Obs. Freq.	Obs. − cal.	Obs. Freq.	Obs. − cal.
1	0	1	0	0	0	8902.19	−.01
2	0	2	1	0	1	17801.28	−.06
2	1	1	1	1	0	18221.12	−.07	18258.18	−.12	18289.86	−.01
3	0	3	2	0	2	26694.35	−.01			26824.88	.01	26895.18	.05
3	0	3	2	1	2			26765.43	−.09			27487.70	.06
3	1	2	2	1	1	27329.73	−.07	27385.58	.08	27432.89	.02	26322.50	−.07
3	1	3	2	1	2	26079.50	−.01	26165.84	−.05	26237.28	−.12
3	2	1	2	2	0	26718.70	−.16
3	2	2	2	2	1	26706.76	.04
4	0	4	3	0	3			35673.16	−.09	35752.72	.17	35846.64	.15
4	1	4	3	1	3	34768.96	−.11
7	0	7	6	0	6	62144.50^a	.01	62312.22^a	.01	62452.30^a	−.11
7	1	7	6	1	6	60816.60^a	.04	61018.40^a	.02
7	2	6	6	2	5	62290.80^a	−.06	62456.80^a	−.03	62597.20^a	.05	62760.10^a	−.02
7	2	5	6	2	4	62460.30^a	−.05	62624.20^a	−.08	62762.20^a	−.07	62922.30^a	.03
7	3	4	6	3	3	62341.20^a	−.01	62506.50^a	−.08	62648.90^a	.00
7	3	5	6	3	4	62339.40^a	−.07	62504.80^a	−.04	62647.20^a	.03
7	4	3	6	4	2	62331.10^a	.02	62496.50^a	−.06
7	5	3	6	5	2			62493.40^a	.03
8	0	8	7	0	7	70961.80^a	.00	71154.30^a	.10	71315.20^a	.04	71506.60^a	−.01
8	1	7	7	1	6	72820.00^a	−.01	72969.40^a	.03	73096.20^a	.09	73243.30^a	−.06
8	1	8	7	1	7	69489.80^a	.06	69720.40^a	−.12	69911.60^a	.01	70139.80^a	−.08
8	2	7	7	2	6	71179.00^a	.07			71529.20^a	.07
8	2	6	7	2	5	71432.70^a	.12	71619.40^a	.08	71776.20^a	−.03	71958.30^a	.04
8	3	6	7	3	5	71251.50^a	.06	71440.40^a	.05
8	3	5	7	3	4	71255.00^a	.08	71443.90^a	.07	71606.10^a	−.17
8	4	4	7	4	3	71239.10^a	.05	71428.20^a	.09
8	5	4	7	5	3			71423.10^a	.12
8	6	3	7	6	2			71421.10^a	−.06
9	0	9	8	0	8							80371.70^a	−.01
9	1	8	8	1	7	81901.20	.01	82069.50^a	−.01	82212.30^a	.06
9	2	8	8	2	7	80062.80^a	.04	80276.30^a	−.11	80457.00^a	.08	80667.10^a	.09
9	2	7	8	2	6	80424.00^a	.07	80633.30^a	.06	80808.70^a	−.05	81012.40^a	−.08
9	3	6	8	3	5	80172.10^a	.05	80384.50^a	.04
9	3	7	8	3	6	80165.70^a	.03	80378.20^a	.12
9	4	5	8	4	4	80148.40^a	−.04	80361.10^a	.04
9	5	5	8	5	4	80140.70^a	.08	80353.40^a	.06
9	6	4	8	6	3	80137.50^a	−.01	80350.40^a	.06
10	0	10	9	0	9	88523.30^a	−.01	88765.90^a	−.05			89211.90^a	−.12
10	1	9	9	1	8	90974.40^a	−.05
10	1	10	9	1	9	86818.50^a	−.02
10	2	8	9	2	7	89436.20^a	−.01	89667.83^a	.03	89861.60^a	−.02
10	2	9	9	2	8	88941.80^a	−.01	89179.48^a	.10	89380.10^a	.07	89613.80^a	−.02
10	3	7	9	3	6	89093.20^a	−.01	89329.07^a	−.01
10	3	8	9	3	7	89082.20^a	−.08
10	4	6	9	4	5	89059.35^a	−.09	89295.47^a	−.09
10	5	5	9	5	4	89048.30^a	−.01
10	6	4	9	6	3	89043.55^a	−.04
10	7	3	9	7	2	89041.90^a	−.02
10	9	1	9	9	0	89043.17^a	−.02
11	0	11	10	0	10	97263.13^a	−.01	97531.40^a	−.03	97756.50^a	−.12	98025.70^a	.05
11	1	11	10	1	10	95473.05^a	−.03	95791.10^a	.01	96054.40^a	.14	96369.80^a	.04
11	2	9	10	2	8	98470.83^a	−.01	98724.30^a	−.11	98936.00^a	.02
11	2	10	10	2	9	97815.59^a	.03	98077.10^a	.00			98555.60^a	.08
11	3	8	10	3	7	98019.04^a	−.02	98278.40^a	.05	98500.60^a	.03	98752.70^a	−.03
11	3	9	10	3	8	98001.32^a	.00	98260.60^a	.01	98482.90^a	−.06	98735.30^a	−.01
11	4	8	10	4	7			98231.70^a	−.08
11	5	7	10	5	6	97957.00^a	.00	98216.90^a	−.05	98453.50^a	.04
11	6	5	10	6	4	97950.28^a	.00			98456.20^a	−.01
11	7	4	10	7	3	97947.54^a	.01
11	8	3	10	8	2	97947.05^a	.04
1	1	1	2	0	2	24892.58	.01
2	1	2	3	0	3	15585.86	.01
6	0	6	5	1	5	13444.27	.02
7	0	7	6	1	6	23450.46	.01
8	0	8	7	1	7	33595.68	−.01

^aThis work, rest are from [1].