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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	-191.375546
Energy at 298.15K
HF Energy	-190.773891
Nuclear repulsion energy	102.672391

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'	3341	3138	4.48	61.59	0.57	0.73
2	A'	3278	3079	0.81	92.15	0.27	0.42
3	A'	3234	3037	3.48	76.07	0.12	0.22
4	A'	3014	2831	82.41	100.46	0.30	0.46
5	A'	1748	1642	150.36	97.85	0.30	0.47
6	A'	1689	1586	18.80	6.23	0.13	0.23
7	A'	1492	1402	7.88	4.49	0.51	0.68
8	A'	1418	1332	1.89	21.04	0.31	0.48
9	A'	1324	1243	2.78	9.65	0.17	0.28
10	A'	1207	1134	33.92	12.52	0.66	0.79
11	A'	948	890	18.46	1.06	0.01	0.02
12	A'	575	540	4.08	5.17	0.23	0.37
13	A'	324	305	10.78	0.35	0.31	0.47
14	A"	1034	971	23.15	0.70	0.75	0.86
15	A"	1014	953	13.43	2.88	0.75	0.86
16	A"	969	910	35.11	2.28	0.75	0.86
17	A"	602	566	12.72	1.23	0.75	0.86
18	A"	157	148	4.98	0.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.145	-0.742
C2	0.000	0.721
C3	1.220	1.284
O4	-1.227	-1.325
H5	0.802	-1.311
H6	-0.909	1.308
H7	1.356	2.355
H8	2.113	0.672

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4698	2.4419	1.2295	1.1043	2.1877	3.4407	2.6632
C2	1.4698		1.3433	2.3858	2.1845	1.0820	2.1230	2.1132
C3	2.4419	1.3433		3.5765	2.6282	2.1286	1.0797	1.0824
O4	1.2295	2.3858	3.5765		2.0283	2.6527	4.4957	3.8909
H5	1.1043	2.1845	2.6282	2.0283		3.1283	3.7074	2.3771
H6	2.1877	1.0820	2.1286	2.6527	3.1283		2.4946	3.0877
H7	3.4407	2.1230	1.0797	4.4957	3.7074	2.4946		1.8453
H8	2.6632	2.1132	1.0824	3.8909	2.3771	3.0877	1.8453

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2=FULL/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	120.406	C1	C2	H6	117.229
C2	C1	O4	123.987	C2	C1	H5	115.396
C2	C3	H7	121.997	C2	C3	H8	120.820
C3	C2	H6	122.365	O4	C1	H5	120.617
H7	C3	H8	117.183

	hartrees
Energy at 0K	-191.372255
Energy at 298.15K
HF Energy	-190.770820
Nuclear repulsion energy	104.236557

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'	3352	3148	1.66	50.06	0.64	0.78
2	A'	3265	3067	9.60	126.81	0.21	0.35
3	A'	3242	3045	3.15	51.27	0.17	0.29
4	A'	3044	2859	119.16	159.62	0.31	0.47
5	A'	1748	1641	61.61	12.54	0.64	0.78
6	A'	1694	1591	65.32	60.14	0.16	0.28
7	A'	1477	1387	32.29	7.88	0.45	0.62
8	A'	1453	1365	2.09	11.38	0.21	0.34
9	A'	1335	1254	1.42	15.03	0.27	0.43
10	A'	1090	1024	3.26	3.58	0.75	0.86
11	A'	962	904	57.39	4.99	0.13	0.23
12	A'	686	644	11.46	1.44	0.69	0.82
13	A'	291	273	7.08	3.04	0.42	0.59
14	A"	1027	964	27.41	1.05	0.75	0.86
15	A"	1017	955	22.64	2.77	0.75	0.86
16	A"	972	913	13.34	2.93	0.75	0.86
17	A"	552	518	12.79	1.80	0.75	0.86
18	A"	122	114	6.94	0.18	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.894	-0.280
C2	0.000	0.901
C3	1.336	0.768
O4	-0.498	-1.444
H5	-1.974	-0.067
H6	-0.469	1.877
H7	1.989	1.627
H8	1.782	-0.217

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4807	2.4632	1.2298	1.1013	2.1980	3.4564	2.6768
C2	1.4807		1.3424	2.3972	2.1989	1.0827	2.1176	2.1038
C3	2.4632	1.3424		2.8729	3.4137	2.1182	1.0796	1.0810
O4	1.2298	2.3972	2.8729		2.0187	3.3210	3.9519	2.5896
H5	1.1013	2.1989	3.4137	2.0187		2.4589	4.3104	3.7596
H6	2.1980	1.0827	2.1182	3.3210	2.4589		2.4707	3.0742
H7	3.4564	2.1176	1.0796	3.9519	4.3104	2.4707		1.8553
H8	2.6768	2.1038	1.0810	2.5896	3.7596	3.0742	1.8553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.429	C1	C2	H6	117.219
C2	C1	O4	124.103	C2	C1	H5	116.004
C2	C3	H7	121.553	C2	C3	H8	120.100
C3	C2	H6	121.352	O4	C1	H5	119.893
H7	C3	H8	118.347

All results from a given calculation for CH2CHCHO (Acrolein)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)