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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	-188.543348
Energy at 298.15K
HF Energy	-188.295758
Nuclear repulsion energy	100.025744

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	3208	0.10	30.41	0.70	0.82
2	A'	3514	3124	1.10	44.12	0.27	0.42
3	A'	3452	3068	7.88	32.99	0.13	0.23
4	A'	3285	2920	35.62	35.11	0.30	0.46
5	A'	1797	1597	13.04	10.81	0.68	0.81
6	A'	1720	1529	8.12	1.44	0.58	0.74
7	A'	1572	1398	0.79	7.11	0.48	0.65
8	A'	1481	1317	10.21	10.08	0.73	0.84
9	A'	1403	1247	1.03	6.54	0.60	0.75
10	A'	1217	1082	19.00	7.82	0.75	0.86
11	A'	971	863	13.18	0.82	0.19	0.32
12	A'	561	499	2.01	2.61	0.43	0.60
13	A'	316	281	3.27	0.07	0.30	0.46
14	A"	1134	1008	5.49	0.01	0.75	0.86
15	A"	1003	892	10.60	0.01	0.75	0.86
16	A"	979	870	0.38	3.18	0.75	0.86
17	A"	619	550	3.84	3.13	0.75	0.86
18	A"	148	132	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	2.137	0.776

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5309	2.5193	1.2659	1.1250	2.2570	3.5358	2.7475
C2	1.5309		1.3514	2.4779	2.2293	1.1019	2.1487	2.1376
C3	2.5193	1.3514		3.6825	2.6888	2.1405	1.0990	1.1002
O4	1.2659	2.4779	3.6825		2.0948	2.7499	4.6162	4.0103
H5	1.1250	2.2293	2.6888	2.0948		3.1928	3.7873	2.4417
H6	2.2570	1.1019	2.1405	2.7499	3.1928		2.5073	3.1223
H7	3.5358	2.1487	1.0990	4.6162	3.7873	2.5073		1.8728
H8	2.7475	2.1376	1.1002	4.0103	2.4417	3.1223	1.8728

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2=FULL/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	121.745	C1	C2	H6	117.090
C2	C1	O4	124.474	C2	C1	H5	113.269
C2	C3	H7	122.203	C2	C3	H8	121.024
C3	C2	H6	121.165	O4	C1	H5	122.257
H7	C3	H8	116.773

	hartrees
Energy at 0K	-188.542503
Energy at 298.15K
HF Energy	-188.295190
Nuclear repulsion energy	101.719088

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'	3611	3210	0.08	28.99	0.69	0.82
2	A'	3518	3127	0.84	45.23	0.28	0.43
3	A'	3452	3069	7.36	32.76	0.14	0.24
4	A'	3304	2937	43.66	56.60	0.32	0.49
5	A'	1793	1594	1.88	9.17	0.69	0.82
6	A'	1718	1527	19.56	1.99	0.36	0.53
7	A'	1571	1397	2.62	7.35	0.47	0.64
8	A'	1500	1333	17.68	10.13	0.73	0.85
9	A'	1407	1250	4.06	9.74	0.60	0.75
10	A'	1130	1005	1.69	4.34	0.75	0.85
11	A'	968	860	26.25	2.87	0.21	0.35
12	A'	691	615	5.51	1.21	0.70	0.82
13	A'	253	225	1.76	1.18	0.52	0.69
14	A"	1129	1004	5.63	0.01	0.75	0.86
15	A"	1008	896	9.45	0.07	0.75	0.86
16	A"	978	869	0.49	3.93	0.75	0.86
17	A"	583	518	3.43	4.22	0.75	0.86
18	A"	164	146	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	2.010	1.692
H8	1.822	-0.176

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5359	2.5245	1.2662	1.1234	2.2587	3.5423	2.7395
C2	1.5359		1.3512	2.4759	2.2441	1.1010	2.1508	2.1302
C3	2.5245	1.3512		2.9556	3.4726	2.1407	1.0988	1.1004
O4	1.2662	2.4759	2.9556		2.0903	3.4118	4.0542	2.6638
H5	1.1234	2.2441	3.4726	2.0903		2.4952	4.3898	3.8354
H6	2.2587	1.1010	2.1407	3.4118	2.4952		2.5121	3.1173
H7	3.5423	2.1508	1.0988	4.0542	4.3898	2.5121		1.8777
H8	2.7395	2.1302	1.1004	2.6638	3.8354	3.1173	1.8777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.820	C1	C2	H6	116.907
C2	C1	O4	123.871	C2	C1	H5	114.208
C2	C3	H7	122.432	C2	C3	H8	120.312
C3	C2	H6	121.273	O4	C1	H5	121.921
H7	C3	H8	117.256

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)