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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	-191.756791
Energy at 298.15K
HF Energy	-191.551328
Nuclear repulsion energy	102.559181

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'	3268	3268	4.21	65.61	0.54	0.70
2	A'	3214	3214	1.11	100.68	0.27	0.42
3	A'	3163	3163	4.46	91.01	0.08	0.14
4	A'	2927	2927	85.04	114.91	0.27	0.42
5	A'	1739	1739	236.53	102.55	0.33	0.50
6	A'	1668	1668	4.93	29.16	0.08	0.14
7	A'	1452	1452	10.23	6.42	0.46	0.63
8	A'	1379	1379	4.66	21.58	0.27	0.43
9	A'	1296	1296	2.84	11.83	0.14	0.25
10	A'	1177	1177	38.31	12.13	0.64	0.78
11	A'	923	923	17.35	1.78	0.00	0.00
12	A'	569	569	4.27	6.67	0.16	0.28
13	A'	321	321	10.43	1.05	0.31	0.48
14	A"	1045	1045	9.68	0.83	0.75	0.86
15	A"	1031	1031	8.15	2.03	0.75	0.86
16	A"	1011	1011	39.55	1.76	0.75	0.86
17	A"	623	623	9.82	0.70	0.75	0.86
18	A"	171	171	4.51	0.47	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.151	-0.745
C2	0.000	0.723
C3	1.223	1.285
O4	-1.225	-1.325
H5	0.806	-1.316
H6	-0.915	1.315
H7	1.363	2.364
H8	2.120	0.665

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4760	2.4510	1.2205	1.1147	2.1979	3.4582	2.6736
C2	1.4760		1.3454	2.3862	2.1927	1.0904	2.1330	2.1211
C3	2.4510	1.3454		3.5777	2.6339	2.1381	1.0883	1.0910
O4	1.2205	2.3862	3.5777		2.0317	2.6582	4.5059	3.8925
H5	1.1147	2.1927	2.6339	2.0317		3.1447	3.7219	2.3772
H6	2.1979	1.0904	2.1381	2.6582	3.1447		2.5078	3.1046
H7	3.4582	2.1330	1.0883	4.5059	3.7219	2.5078		1.8603
H8	2.6736	2.1211	1.0910	3.8925	2.3772	3.1046	1.8603

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

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	120.553	C1	C2	H6	117.040
C2	C1	O4	124.210	C2	C1	H5	114.929
C2	C3	H7	122.081	C2	C3	H8	120.704
C3	C2	H6	122.406	O4	C1	H5	120.862
H7	C3	H8	117.215

	hartrees
Energy at 0K	-191.753164
Energy at 298.15K
HF Energy	-191.547558
Nuclear repulsion energy	104.039177

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'	3279	3279	1.49	54.25	0.62	0.76
2	A'	3201	3201	10.56	127.95	0.22	0.36
3	A'	3172	3172	4.49	72.58	0.10	0.18
4	A'	2952	2952	129.24	184.74	0.28	0.44
5	A'	1743	1743	94.71	16.11	0.66	0.79
6	A'	1661	1661	78.18	75.30	0.14	0.25
7	A'	1434	1434	40.21	6.86	0.52	0.68
8	A'	1415	1415	1.06	11.04	0.11	0.20
9	A'	1310	1310	2.64	21.70	0.25	0.40
10	A'	1065	1065	3.37	3.08	0.72	0.83
11	A'	940	940	59.42	7.17	0.06	0.12
12	A'	678	678	12.62	0.70	0.75	0.86
13	A'	283	283	6.89	3.48	0.31	0.47
14	A"	1044	1044	5.09	3.99	0.75	0.86
15	A"	1029	1029	43.39	1.43	0.75	0.86
16	A"	1020	1020	0.80	0.10	0.75	0.86
17	A"	564	564	10.17	0.80	0.75	0.86
18	A"	156	156	6.35	0.27	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.893	-0.290
C2	0.000	0.899
C3	1.339	0.779
O4	-0.501	-1.447
H5	-1.983	-0.070
H6	-0.482	1.878
H7	1.991	1.650
H8	1.799	-0.210

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4869	2.4747	1.2211	1.1121	2.2065	3.4756	2.6927
C2	1.4869		1.3449	2.3986	2.2066	1.0910	2.1279	2.1132
C3	2.4747	1.3449		2.8876	3.4286	2.1273	1.0883	1.0899
O4	1.2211	2.3986	2.8876		2.0228	3.3246	3.9750	2.6113
H5	1.1121	2.2066	3.4286	2.0228		2.4587	4.3297	3.7841
H6	2.2065	1.0910	2.1273	3.3246	2.4587		2.4830	3.0919
H7	3.4756	2.1279	1.0883	3.9750	4.3297	2.4830		1.8700
H8	2.6927	2.1132	1.0899	2.6113	3.7841	3.0919	1.8700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.754	C1	C2	H6	116.900
C2	C1	O4	124.394	C2	C1	H5	115.457
C2	C3	H7	121.622	C2	C3	H8	120.073
C3	C2	H6	121.345	O4	C1	H5	120.149
H7	C3	H8	118.304

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)