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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	-191.602978
Energy at 298.15K
HF Energy	-190.846637
Nuclear repulsion energy	103.286974

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	3117	2.06	57.79	0.51	0.68
2	A'	3231	3064	0.31	91.26	0.27	0.43
3	A'	3181	3017	2.35	83.08	0.09	0.16
4	A'	2953	2800	78.31	105.22	0.25	0.40
5	A'	1748	1658	161.56	70.70	0.36	0.53
6	A'	1671	1584	5.21	11.14	0.08	0.16
7	A'	1462	1387	10.88	3.68	0.64	0.78
8	A'	1394	1322	3.73	19.07	0.30	0.47
9	A'	1300	1233	4.42	7.34	0.15	0.26
10	A'	1181	1120	33.63	11.50	0.61	0.76
11	A'	929	881	16.56	0.95	0.04	0.08
12	A'	572	543	3.62	5.13	0.23	0.38
13	A'	319	303	10.34	0.48	0.33	0.50
14	A"	1042	988	14.84	0.26	0.75	0.86
15	A"	1020	967	6.19	2.32	0.75	0.86
16	A"	989	938	33.36	1.45	0.75	0.86
17	A"	618	586	10.38	0.93	0.75	0.86
18	A"	163	155	4.36	0.55	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.152	-0.737
C2	0.000	0.723
C3	1.220	1.266
O4	-1.221	-1.312
H5	0.799	-1.300
H6	-0.902	1.318
H7	1.371	2.334
H8	2.097	0.634

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4677	2.4273	1.2143	1.1053	2.1876	3.4278	2.6341
C2	1.4677		1.3349	2.3732	2.1752	1.0807	2.1157	2.0993
C3	2.4273	1.3349		3.5501	2.6002	2.1223	1.0787	1.0818
O4	1.2143	2.3732	3.5501		2.0207	2.6491	4.4737	3.8472
H5	1.1053	2.1752	2.6002	2.0207		3.1223	3.6787	2.3293
H6	2.1876	1.0807	2.1223	2.6491	3.1223		2.4902	3.0766
H7	3.4278	2.1157	1.0787	4.4737	3.6787	2.4902		1.8485
H8	2.6341	2.0993	1.0818	3.8472	2.3293	3.0766	1.8485

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2/cc-pVQZ

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	119.939	C1	C2	H6	117.472
C2	C1	O4	124.196	C2	C1	H5	114.695
C2	C3	H7	122.097	C2	C3	H8	120.248
C3	C2	H6	122.589	O4	C1	H5	121.108
H7	C3	H8	117.655

	hartrees
Energy at 0K	-191.599535
Energy at 298.15K
HF Energy	-190.842760
Nuclear repulsion energy	104.854140

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'	3296	3126	0.49	49.01	0.58	0.73
2	A'	3222	3055	7.02	112.14	0.23	0.37
3	A'	3188	3024	2.37	68.95	0.10	0.18
4	A'	2986	2832	115.47	166.08	0.27	0.43
5	A'	1749	1659	70.92	13.47	0.53	0.69
6	A'	1671	1585	48.29	44.94	0.16	0.28
7	A'	1444	1369	39.22	5.59	0.69	0.82
8	A'	1433	1359	0.20	10.69	0.15	0.26
9	A'	1314	1246	1.45	14.59	0.28	0.44
10	A'	1068	1013	3.07	3.46	0.75	0.86
11	A'	948	899	56.70	3.64	0.11	0.20
12	A'	680	645	11.26	0.92	0.60	0.75
13	A'	288	273	6.82	2.69	0.39	0.56
14	A"	1034	981	25.13	1.40	0.75	0.86
15	A"	1028	975	4.36	2.61	0.75	0.86
16	A"	999	947	18.05	1.16	0.75	0.86
17	A"	564	534	10.42	1.51	0.75	0.86
18	A"	137	130	6.03	0.16	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.889	-0.284
C2	0.000	0.899
C3	1.327	0.762
O4	-0.492	-1.432
H5	-1.970	-0.070
H6	-0.467	1.874
H7	1.984	1.618
H8	1.761	-0.228

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4796	2.4507	1.2148	1.1018	2.1989	3.4454	2.6508
C2	1.4796		1.3343	2.3823	2.1950	1.0811	2.1104	2.0906
C3	2.4507	1.3343		2.8505	3.4003	2.1106	1.0786	1.0806
O4	1.2148	2.3823	2.8505		2.0097	3.3062	3.9285	2.5552
H5	1.1018	2.1950	3.4003	2.0097		2.4571	4.2989	3.7343
H6	2.1989	1.0811	2.1106	3.3062	2.4571		2.4642	3.0627
H7	3.4454	2.1104	1.0786	3.9285	4.2989	2.4642		1.8585
H8	2.6508	2.0906	1.0806	2.5552	3.7343	3.0627	1.8585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.051	C1	C2	H6	117.497
C2	C1	O4	124.006	C2	C1	H5	115.724
C2	C3	H7	121.640	C2	C3	H8	119.560
C3	C2	H6	121.452	O4	C1	H5	120.271
H7	C3	H8	118.800

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2/cc-pVQZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)