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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	-35.020436
Energy at 298.15K
HF Energy	-34.460661
Nuclear repulsion energy	54.759793

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'	3283	3128	8.15	59.21	0.57	0.73
2	A'	3224	3072	1.72	94.97	0.29	0.44
3	A'	3174	3024	5.05	78.11	0.13	0.23
4	A'	2971	2831	95.55	105.89	0.27	0.42
5	A'	1714	1633	141.74	68.94	0.34	0.51
6	A'	1649	1572	14.36	3.00	0.22	0.36
7	A'	1466	1397	8.33	4.63	0.59	0.74
8	A'	1393	1327	2.76	20.58	0.36	0.53
9	A'	1296	1235	3.08	7.73	0.22	0.36
10	A'	1180	1125	31.88	12.25	0.59	0.75
11	A'	926	883	21.06	1.12	0.06	0.12
12	A'	562	536	4.19	5.35	0.34	0.51
13	A'	317	302	9.97	0.43	0.32	0.48
14	A"	1013	965	24.40	1.44	0.75	0.86
15	A"	990	943	21.16	2.87	0.75	0.86
16	A"	904	861	34.43	0.95	0.75	0.86
17	A"	587	560	11.94	2.74	0.75	0.86
18	A"	152	145	4.66	1.02	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.145	-0.752
C2	0.000	0.728
C3	1.228	1.295
O4	-1.235	-1.334
H5	0.807	-1.325
H6	-0.916	1.316
H7	1.363	2.373
H8	2.128	0.681

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4874	2.4652	1.2352	1.1108	2.2069	3.4698	2.6875
C2	1.4874		1.3528	2.4033	2.2056	1.0882	2.1360	2.1284
C3	2.4652	1.3528		3.6024	2.6533	2.1443	1.0861	1.0887
O4	1.2352	2.4033	3.6024		2.0417	2.6686	4.5262	3.9205
H5	1.1108	2.2056	2.6533	2.0417		3.1527	3.7390	2.4023
H6	2.2069	1.0882	2.1443	2.6686	3.1527		2.5121	3.1092
H7	3.4698	2.1360	1.0861	4.5262	3.7390	2.5121		1.8559
H8	2.6875	2.1284	1.0887	3.9205	2.4023	3.1092	1.8559

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2/CEP-121G*

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	120.373	C1	C2	H6	117.085
C2	C1	O4	123.685	C2	C1	H5	115.423
C2	C3	H7	121.897	C2	C3	H8	120.943
C3	C2	H6	122.543	O4	C1	H5	120.892
H7	C3	H8	117.160

	hartrees
Energy at 0K	-35.017610
Energy at 298.15K
HF Energy	-34.457710
Nuclear repulsion energy	55.586600

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'	3295	3139	3.58	48.71	0.65	0.79
2	A'	3212	3061	12.48	121.33	0.23	0.38
3	A'	3183	3033	4.67	58.07	0.16	0.28
4	A'	2998	2856	133.24	166.55	0.30	0.46
5	A'	1713	1633	63.50	10.70	0.48	0.65
6	A'	1653	1575	55.50	41.10	0.21	0.34
7	A'	1448	1379	34.05	8.98	0.47	0.64
8	A'	1429	1362	1.86	12.40	0.28	0.44
9	A'	1309	1247	1.23	13.48	0.36	0.52
10	A'	1069	1018	4.25	3.99	0.74	0.85
11	A'	938	893	56.92	3.69	0.17	0.30
12	A'	675	643	9.94	1.46	0.62	0.76
13	A'	287	273	6.87	3.00	0.49	0.66
14	A"	1009	961	34.66	0.40	0.75	0.86
15	A"	986	939	15.44	6.36	0.75	0.86
16	A"	901	859	20.90	2.00	0.75	0.86
17	A"	543	517	12.22	4.43	0.75	0.86
18	A"	136	129	7.26	0.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.902	-0.284
C2	0.000	0.911
C3	1.345	0.771
O4	-0.499	-1.452
H5	-1.990	-0.073
H6	-0.469	1.894
H7	2.007	1.632
H8	1.788	-0.222

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4981	2.4824	1.2355	1.1082	2.2210	3.4833	2.6907
C2	1.4981		1.3521	2.4155	2.2203	1.0890	2.1320	2.1167
C3	2.4824	1.3521		2.8876	3.4399	2.1339	1.0861	1.0870
O4	1.2355	2.4155	2.8876		2.0315	3.3462	3.9731	2.5960
H5	1.1082	2.2203	3.4399	2.0315		2.4862	4.3451	3.7807
H6	2.2210	1.0890	2.1339	3.3462	2.4862		2.4901	3.0940
H7	3.4833	2.1320	1.0861	3.9731	4.3451	2.4901		1.8667
H8	2.6907	2.1167	1.0870	2.5960	3.7807	3.0940	1.8667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.056	C1	C2	H6	117.424
C2	C1	O4	123.890	C2	C1	H5	116.032
C2	C3	H7	121.570	C2	C3	H8	120.021
C3	C2	H6	121.520	O4	C1	H5	120.079
H7	C3	H8	118.409

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)