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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	-191.557119
Energy at 298.15K
HF Energy	-190.835271
Nuclear repulsion energy	103.040022

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'	3278	3278	2.19	59.00	0.50	0.67
2	A'	3222	3222	0.30	94.71	0.24	0.39
3	A'	3173	3173	2.47	85.75	0.07	0.13
4	A'	2947	2947	75.21	106.82	0.24	0.39
5	A'	1736	1736	171.01	93.42	0.31	0.48
6	A'	1663	1663	7.07	13.31	0.05	0.09
7	A'	1459	1459	10.20	4.06	0.50	0.66
8	A'	1388	1388	3.29	20.94	0.25	0.40
9	A'	1297	1297	3.75	9.11	0.12	0.21
10	A'	1180	1180	34.57	11.63	0.63	0.78
11	A'	924	924	15.71	1.54	0.00	0.01
12	A'	569	569	3.49	5.60	0.15	0.27
13	A'	317	317	10.38	0.57	0.28	0.44
14	A"	1037	1037	16.50	0.16	0.75	0.86
15	A"	1017	1017	7.28	1.24	0.75	0.86
16	A"	982	982	30.56	1.97	0.75	0.86
17	A"	617	617	10.32	0.52	0.75	0.86
18	A"	163	163	4.42	0.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.152	-0.738
C2	0.000	0.724
C3	1.222	1.270
O4	-1.224	-1.316
H5	0.800	-1.303
H6	-0.904	1.319
H7	1.373	2.339
H8	2.103	0.638

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4694	2.4324	1.2188	1.1066	2.1899	3.4342	2.6407
C2	1.4694		1.3386	2.3790	2.1791	1.0823	2.1204	2.1043
C3	2.4324	1.3386		3.5597	2.6074	2.1269	1.0804	1.0834
O4	1.2188	2.3790	3.5597		2.0242	2.6541	4.4844	3.8583
H5	1.1066	2.1791	2.6074	2.0242		3.1270	3.6876	2.3379
H6	2.1899	1.0823	2.1269	2.6541	3.1270		2.4957	3.0827
H7	3.4342	2.1204	1.0804	4.4844	3.6876	2.4957		1.8511
H8	2.6407	2.1043	1.0834	3.8583	2.3379	3.0827	1.8511

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2/daug-cc-pVTZ

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	119.981	C1	C2	H6	117.429
C2	C1	O4	124.238	C2	C1	H5	114.816
C2	C3	H7	122.099	C2	C3	H8	120.275
C3	C2	H6	122.590	O4	C1	H5	120.946
H7	C3	H8	117.626

	hartrees
Energy at 0K	-191.553521
Energy at 298.15K
HF Energy	-190.831307
Nuclear repulsion energy	104.585452

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'	3287	3287	0.59	49.64	0.57	0.73
2	A'	3212	3212	7.43	120.58	0.20	0.33
3	A'	3180	3180	2.46	69.12	0.08	0.15
4	A'	2979	2979	112.26	167.12	0.27	0.42
5	A'	1736	1736	75.06	17.84	0.50	0.66
6	A'	1665	1665	49.70	59.06	0.13	0.24
7	A'	1442	1442	37.03	6.40	0.47	0.64
8	A'	1427	1427	1.15	10.83	0.12	0.21
9	A'	1310	1310	1.42	17.16	0.24	0.39
10	A'	1064	1064	2.85	3.02	0.73	0.85
11	A'	945	945	56.34	5.56	0.05	0.10
12	A'	674	674	11.78	0.71	0.64	0.78
13	A'	285	285	6.77	2.77	0.30	0.47
14	A"	1031	1031	25.05	0.87	0.75	0.86
15	A"	1023	1023	4.82	1.64	0.75	0.86
16	A"	994	994	17.63	1.50	0.75	0.86
17	A"	560	560	10.51	0.66	0.75	0.86
18	A"	131	131	6.14	0.27	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.891	-0.284
C2	0.000	0.899
C3	1.331	0.766
O4	-0.495	-1.437
H5	-1.973	-0.070
H6	-0.469	1.875
H7	1.986	1.625
H8	1.771	-0.223

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4813	2.4575	1.2192	1.1032	2.2003	3.4525	2.6620
C2	1.4813		1.3378	2.3883	2.1981	1.0828	2.1142	2.0964
C3	2.4575	1.3378		2.8612	3.4080	2.1145	1.0803	1.0822
O4	1.2192	2.3883	2.8612		2.0137	3.3126	3.9409	2.5700
H5	1.1032	2.1981	3.4080	2.0137		2.4587	4.3062	3.7466
H6	2.2003	1.0828	2.1145	3.3126	2.4587		2.4673	3.0690
H7	3.4525	2.1142	1.0803	3.9409	4.3062	2.4673		1.8609
H8	2.6620	2.0964	1.0822	2.5700	3.7466	3.0690	1.8609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.239	C1	C2	H6	117.366
C2	C1	O4	124.072	C2	C1	H5	115.759
C2	C3	H7	121.564	C2	C3	H8	119.684
C3	C2	H6	121.394	O4	C1	H5	120.168
H7	C3	H8	118.753

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)