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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	-188.541977
Energy at 298.15K
HF Energy	-188.295709
Nuclear repulsion energy	100.014881

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'	3608	3146	0.10	30.43	0.70	0.82
2	A'	3513	3063	1.10	44.14	0.27	0.42
3	A'	3451	3009	7.89	33.01	0.13	0.23
4	A'	3284	2864	35.62	35.12	0.30	0.46
5	A'	1796	1566	13.07	10.83	0.68	0.81
6	A'	1719	1499	8.14	1.44	0.58	0.74
7	A'	1572	1371	0.78	7.09	0.48	0.65
8	A'	1481	1291	10.21	10.07	0.73	0.84
9	A'	1403	1223	1.03	6.54	0.60	0.75
10	A'	1217	1061	19.02	7.82	0.75	0.86
11	A'	971	846	13.20	0.82	0.19	0.32
12	A'	561	489	2.01	2.61	0.43	0.60
13	A'	316	276	3.27	0.07	0.30	0.46
14	A"	1133	988	5.51	0.01	0.75	0.86
15	A"	1003	875	10.62	0.01	0.75	0.86
16	A"	979	853	0.38	3.18	0.75	0.86
17	A"	619	539	3.85	3.13	0.75	0.86
18	A"	148	129	1.40	0.49	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.129	-0.778
C2	0.000	0.748
C3	1.205	1.360
O4	-1.229	-1.404
H5	0.864	-1.307
H6	-0.935	1.330
H7	1.306	2.454
H8	2.138	0.776

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5312	2.5197	1.2659	1.1250	2.2574	3.5363	2.7477
C2	1.5312		1.3516	2.4782	2.2296	1.1019	2.1489	2.1378
C3	2.5197	1.3516		3.6829	2.6891	2.1407	1.0990	1.1002
O4	1.2659	2.4782	3.6829		2.0950	2.7503	4.6167	4.0106
H5	1.1250	2.2296	2.6891	2.0950		3.1932	3.7876	2.4418
H6	2.2574	1.1019	2.1407	2.7503	3.1932		2.5076	3.1226
H7	3.5363	2.1489	1.0990	4.6167	3.7876	2.5076		1.8729
H8	2.7477	2.1378	1.1002	4.0106	2.4418	3.1226	1.8729

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2/STO-3G

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	121.739	C1	C2	H6	117.091
C2	C1	O4	124.473	C2	C1	H5	113.265
C2	C3	H7	122.202	C2	C3	H8	121.023
C3	C2	H6	121.170	O4	C1	H5	122.263
H7	C3	H8	116.775

	hartrees
Energy at 0K	-188.541133
Energy at 298.15K
HF Energy	-188.295140
Nuclear repulsion energy	101.708134

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'	3610	3148	0.08	29.00	0.69	0.82
2	A'	3517	3067	0.84	45.25	0.28	0.43
3	A'	3451	3009	7.37	32.78	0.14	0.24
4	A'	3303	2880	43.66	56.63	0.32	0.49
5	A'	1792	1563	1.85	9.19	0.69	0.82
6	A'	1718	1498	19.63	1.98	0.37	0.54
7	A'	1571	1370	2.62	7.33	0.47	0.64
8	A'	1499	1307	17.68	10.13	0.73	0.85
9	A'	1407	1226	4.08	9.73	0.60	0.75
10	A'	1130	985	1.70	4.35	0.75	0.85
11	A'	967	844	26.28	2.87	0.21	0.35
12	A'	691	603	5.51	1.21	0.70	0.82
13	A'	253	220	1.76	1.18	0.52	0.69
14	A"	1129	985	5.64	0.01	0.75	0.86
15	A"	1008	879	9.46	0.06	0.75	0.86
16	A"	978	852	0.48	3.93	0.75	0.86
17	A"	583	508	3.43	4.23	0.75	0.86
18	A"	164	143	2.01	0.70	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.915	-0.306
C2	0.000	0.928
C3	1.347	0.817
O4	-0.490	-1.499
H5	-2.012	-0.066
H6	-0.492	1.913
H7	2.011	1.692
H8	1.822	-0.176

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5362	2.5249	1.2663	1.1234	2.2591	3.5428	2.7398
C2	1.5362		1.3514	2.4762	2.2443	1.1011	2.1509	2.1304
C3	2.5249	1.3514		2.9559	3.4730	2.1410	1.0989	1.1005
O4	1.2663	2.4762	2.9559		2.0905	3.4122	4.0546	2.6640
H5	1.1234	2.2443	3.4730	2.0905		2.4954	4.3903	3.8358
H6	2.2591	1.1011	2.1410	3.4122	2.4954		2.5124	3.1176
H7	3.5428	2.1509	1.0989	4.0546	4.3903	2.5124		1.8779
H8	2.7398	2.1304	1.1005	2.6640	3.8358	3.1176	1.8779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.815	C1	C2	H6	116.907
C2	C1	O4	123.869	C2	C1	H5	114.204
C2	C3	H7	122.430	C2	C3	H8	120.312
C3	C2	H6	121.278	O4	C1	H5	121.927
H7	C3	H8	117.258

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)