Millimeterwave Spectral Studies of Propynal (HCCCHO) Produced by DC Glow Discharge and Ab Initio DFT Calculation

Table 1

Microwave and millimeterwave rotational transition frequencies of propynal (HCCCHO) in the ground vibrational state (in MHz.).

Transition						Frequency
J ′	K ′ −1	K ′ +1	J ′′	K ′′ −1	K ′′ +1	Obs. Freq.	Obs–Calc.
2	0	2	1	0	1	18650.33	.03
2	1	2	1	1	1	18325.56	.03
2	1	1	1	1	0	18978.78	.00
2	1	2	3	0	3	34903.64	.25
3	0	3	2	0	2	27972.13	−.05
3	1	2	2	1	1	28467.15	−.10
3	1	3	2	1	2	27487.48	.06
3	2	1	2	2	0	27985.53	−.30
3	2	2	2	2	1	27980.86	.08
3	1	3	4	0	4	25100.65	−.01
4	1	4	5	0	5	15146.06	.02
4	0	4	3	0	3	37290.20^a	.06
4	1	4	3	1	3	36648.20^a	−.05
4	1	3	3	1	2	37954.60^a	.00
4	2	3	3	2	2	37306.50^a	−.02
4	2	2	3	2	1	37319.20^a	.06
5	0	5	4	0	4	46602.90^a	.02
5	1	4	5	0	5	65852.60^a	.04
5	1	5	4	1	4	45807.70^a	.01
5	1	4	4	1	3	47440.40^a	−.06
5	2	4	4	2	3	46631.30^a	.07
5	2	3	4	2	2	46656.50^a	.04
5	3	2	4	3	1	46645.80^a	.01
6	0	6	5	0	5	55909.00^a	−.09
6	1	5	5	1	4	56924.40^a	−.04
6	1	6	5	1	5	54965.40^a	.00
6	2	5	5	2	4	55954.60^a	−.07
6	1	5	6	0	6	66868.00^a	.09
7	4	3	6	4	2	65317.60^a	.14
7	5	2	6	5	1	65334.00^a	−.23
7	0	7	6	0	6	65207.60^a	.11
7	1	6	6	1	5	66406.10^a	−.06
7	1	6	7	0	7	68066.60^a	.02
7	2	6	6	2	5	65276.40^a	−.18
7	2	5	6	2	4	65347.10^a	−.05
7	3	4	6	3	3	65307.30^a	−.10
8	1	7	8	0	8	69455.00^a	.02
8	1	8	7	1	7	73274.30^a	−.03
9	0	9	8	0	8	83775.80^a	−.02
9	1	9	8	1	8	82425.00^a	.08
9	1	8	8	1	7	85361.10^a	−.09
9	1	8	9	0	9	71040.30^a	−.05
9	2	8	8	2	7	83914.90^a	.10
9	2	7	8	2	6	84065.75^a	.04
9	3	7	8	3	6	83971.10^a	.01
9	3	6	8	3	5	83972.50^a	.00
9	4	6	8	4	5	83981.50^a	.06
9	5	4	8	5	3	84001.50^a	.01
9	6	3	8	6	2	84028.60^a	−.03
9	7	2	8	7	1	84061.80^a	−.05
10	0	10	9	1	9	36693.10^a	.02
10	1	9	10	0	10	72830.60^a	−.13
10	1	10	9	1	9	91572.50^a	.01
10	0	10	9	0	9	93043.30^a	−.03
10	1	9	9	1	8	94833.70^a	.03
10	2	9	9	2	8	93230.60^a	.00
10	2	8	9	2	7	93437.80^a	.03
10	3	8	9	3	7	93304.40^a	.06
10	3	7	9	3	6	93306.80^a	.05
10	4	7	9	4	6	93313.90^a	−.03
11	0	11	10	0	10	102298.00	−.04
11	0	11	10	1	10	47418.60	−.02
11	1	11	10	1	10	100716.90	.06
11	1	10	10	1	9	104302.20	−.06
11	2	10	10	2	9	102543.90	.08
11	2	9	10	2	8	102819.60	.03
11	3	9	10	3	8	102638.50	.05
11	3	8	10	3	7	102642.30	−.04
11	4	8	10	4	7	102646.80	−.04
11	5	7	10	5	6	102669.10	.07
11	6	6	10	6	5	102701.00	.06
11	7	5	10	7	4	102740.90	.09
11	8	4	10	8	3	102788.00	.13
11	9	3	10	9	2	102841.80	.14
12	0	12	11	0	11	111539.10	.07
12	0	12	11	1	11	58240.80	.00
12	1	12	11	1	11	109857.70	.01
12	1	11	11	1	10	113766.50	.11
12	2	11	11	2	10	111854.30	−.06
12	2	10	11	2	9	112211.90	.09
12	3	10	11	3	9	111973.40	−.06
12	3	9	11	3	8	111979.50	−.07
12	4	9	11	4	8	111980.00	−.06
12	5	8	11	5	7	112002.80	.00
12	6	7	11	6	6	112036.90	−.03
12	7	6	11	7	5	112080.00	.03
12	8	5	11	8	4	112131.00	.00
12	8	4	11	8	3	112131.00	.00
12	9	4	11	9	3	112189.40	−.11
12	9	3	11	9	2	112189.40	−.11
13	0	13	12	1	12	69148.40	.06
14	1	13	14	0	14	82226.80	.01
15	1	14	15	0	15	85185.00	−.06
16	0	16	15	0	15	148346.60	.09
19	0	19	18	0	18	175770.30	−.02
19	1	19	18	1	18	173725.80	.06
19	1	18	18	1	17	179851.70	−.01
19	2	18	18	2	17	176928.80	.11
19	2	17	18	2	16	178295.50	.05
19	3	17	18	3	16	177342.70	.00
19	3	16	18	3	15	177403.80	.02
19	4	16	18	4	15	177327.50	.01
19	4	15	18	4	14	177328.50	−.03
19	5	15	18	5	14	177342.30	−.07
19	6	14	18	6	13	177384.90	−.08
19	7	13	18	7	12	177446.20	−.04
19	8	12	18	8	11	177522.60	−.05
19	9	11	18	9	10	177612.20	.01
19	10	10	18	10	9	177714.10	−.01
19	11	9	18	11	8	177827.80	.10
19	12	8	18	12	7	177952.80	.15
19	12	7	18	12	6	177952.80	.15
19	14	6	18	14	5	178235.40	−.19
20	0	20	19	0	19	184875.80	.14
20	1	20	19	1	19	182830.80	−.07
20	3	18	19	3	17	186683.80	−.14
20	3	17	19	3	16	186762.80	.01
20	4	16	19	4	15	186666.70	−.06
20	4	17	19	4	16	186665.20	−.05
20	5	15	19	5	14	186676.90	−.11
20	5	16	19	5	15	186676.90	−.09
20	6	15	19	6	14	186719.70	−.02
20	6	14	19	6	13	186719.70	−.02
20	7	14	19	7	13	186782.90	−.03
20	8	13	19	8	12	186862.50	−.03
20	9	12	19	9	11	186956.20	.01
20	10	11	19	10	10	187063.10	.07
3	1	3	4	0	4	25100.65	−.01
4	1	4	5	0	5	15146.06	.02
9	0	9	8	1	8	26074.66	−.05
16	0	16	15	1	15	102261.30	.10
17	0	17	16	1	16	113385.90	−.09
20	0	20	19	1	19	146837.00	.15
4	1	4	3	0	3	99039.07	.01
5	1	5	4	0	4	107556.60	.00
6	1	6	5	0	5	115919.10	−.03
10	1	10	9	0	9	147922.70	−.09
14	1	14	13	0	13	177974.20	.07
7	2	6	8	1	7	109566.70	−.06
8	2	6	9	1	9	113757.10	.12
9	2	7	10	1	10	106250.20	.00
10	2	8	11	1	11	98971.03	−.07
6	4	2	5	4	1	55985.80	−.09
6	3	3	5	3	2	55976.20	−.03
6	2	4	5	2	3	55998.90	.09

^a This work, rest are from [4, 6].