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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-191.357393
Energy at 298.15K
HF Energy	-190.773651
Nuclear repulsion energy	102.573493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3338	3140	4.61	62.01	0.57	0.72
2	A'	3276	3081	0.83	92.35	0.27	0.42
3	A'	3231	3039	3.54	76.57	0.12	0.22
4	A'	3013	2834	82.50	100.82	0.30	0.46
5	A'	1744	1640	149.53	97.85	0.30	0.46
6	A'	1685	1585	19.15	6.16	0.14	0.25
7	A'	1490	1401	7.69	4.45	0.52	0.68
8	A'	1415	1331	1.84	21.15	0.31	0.48
9	A'	1322	1244	2.75	9.67	0.17	0.28
10	A'	1206	1134	34.21	12.54	0.66	0.79
11	A'	946	890	18.33	1.07	0.01	0.02
12	A'	574	540	4.07	5.19	0.23	0.37
13	A'	324	304	10.80	0.35	0.31	0.48
14	A"	1031	970	22.99	0.74	0.75	0.86
15	A"	1011	951	14.48	2.82	0.75	0.86
16	A"	965	907	34.16	2.29	0.75	0.86
17	A"	600	564	12.77	1.23	0.75	0.86
18	A"	156	146	4.98	0.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.145	-0.743
C2	0.000	0.722
C3	1.221	1.285
O4	-1.228	-1.326
H5	0.802	-1.313
H6	-0.910	1.309
H7	1.357	2.357
H8	2.115	0.673

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4713	2.4446	1.2305	1.1053	2.1899	3.4442	2.6660
C2	1.4713		1.3448	2.3877	2.1869	1.0829	2.1251	2.1154
C3	2.4446	1.3448		3.5799	2.6313	2.1308	1.0807	1.0834
O4	1.2305	2.3877	3.5799		2.0302	2.6546	4.4997	3.8948
H5	1.1053	2.1869	2.6313	2.0302		3.1314	3.7115	2.3801
H6	2.1899	1.0829	2.1308	2.6546	3.1314		2.4970	3.0907
H7	3.4442	2.1251	1.0807	4.4997	3.7115	2.4970		1.8471
H8	2.6660	2.1154	1.0834	3.8948	2.3801	3.0907	1.8471

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.404	C1	C2	H6	117.228
C2	C1	O4	123.950	C2	C1	H5	115.418
C2	C3	H7	121.987	C2	C3	H8	120.820
C3	C2	H6	122.368	O4	C1	H5	120.631
H7	C3	H8	117.194

	hartrees
Energy at 0K	-191.354094
Energy at 298.15K
HF Energy	-190.770580
Nuclear repulsion energy	104.136796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3349	3150	1.73	50.34	0.64	0.78
2	A'	3262	3069	9.73	127.21	0.21	0.35
3	A'	3239	3047	3.21	51.77	0.17	0.29
4	A'	3042	2862	119.32	160.20	0.31	0.47
5	A'	1744	1640	61.14	12.35	0.64	0.78
6	A'	1691	1590	65.68	60.30	0.16	0.28
7	A'	1474	1387	31.94	7.85	0.46	0.63
8	A'	1451	1365	2.06	11.47	0.21	0.34
9	A'	1333	1254	1.42	15.05	0.27	0.43
10	A'	1088	1023	3.22	3.59	0.75	0.86
11	A'	961	904	57.50	5.04	0.13	0.22
12	A'	685	644	11.51	1.45	0.69	0.82
13	A'	290	273	7.07	3.05	0.42	0.59
14	A"	1024	963	27.12	1.08	0.75	0.86
15	A"	1013	953	23.63	2.65	0.75	0.86
16	A"	967	909	12.60	3.01	0.75	0.86
17	A"	549	516	12.80	1.81	0.75	0.86
18	A"	119	112	6.96	0.18	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.895	-0.280
C2	0.000	0.902
C3	1.337	0.768
O4	-0.498	-1.445
H5	-1.976	-0.068
H6	-0.469	1.879
H7	1.991	1.628
H8	1.784	-0.217

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4822	2.4658	1.2308	1.1022	2.2003	3.4598	2.6796
C2	1.4822		1.3439	2.3993	2.2011	1.0837	2.1197	2.1060
C3	2.4658	1.3439		2.8754	3.4172	2.1203	1.0806	1.0819
O4	1.2308	2.3993	2.8754		2.0205	3.3241	3.9553	2.5917
H5	1.1022	2.2011	3.4172	2.0205		2.4616	4.3147	3.7633
H6	2.2003	1.0837	2.1203	3.3241	2.4616		2.4729	3.0772
H7	3.4598	2.1197	1.0806	3.9553	4.3147	2.4729		1.8572
H8	2.6796	2.1060	1.0819	2.5917	3.7633	3.0772	1.8572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.425	C1	C2	H6	117.228
C2	C1	O4	124.079	C2	C1	H5	116.016
C2	C3	H7	121.538	C2	C3	H8	120.101
C3	C2	H6	121.347	O4	C1	H5	119.906
H7	C3	H8	118.361

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)