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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	-191.597983
Energy at 298.15K	-191.592642
HF Energy	-190.760989
Nuclear repulsion energy	103.917854

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'	3409	3409	10.19	63.10	0.53	0.70
2	A'	3367	3367	1.60	96.61	0.36	0.52
3	A'	3319	3319	9.09	60.32	0.12	0.21
4	A'	3134	3134	91.33	73.76	0.30	0.47
5	A'	2009	2009	355.00	80.29	0.37	0.54
6	A'	1847	1847	1.32	46.09	0.21	0.35
7	A'	1584	1584	10.90	10.33	0.46	0.63
8	A'	1513	1513	9.32	24.11	0.44	0.61
9	A'	1404	1404	1.37	11.34	0.30	0.46
10	A'	1263	1263	46.51	15.25	0.63	0.77
11	A'	988	988	23.50	0.81	0.09	0.17
12	A'	610	610	8.20	4.57	0.31	0.48
13	A'	346	346	13.43	0.88	0.39	0.56
14	A"	1139	1139	0.01	8.97	0.75	0.86
15	A"	1125	1125	7.32	1.95	0.75	0.86
16	A"	1112	1112	57.74	0.80	0.75	0.86
17	A"	657	657	10.43	5.63	0.75	0.86
18	A"	174	174	7.40	1.62	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.151	-0.755
C2	0.000	0.718
C3	1.196	1.285
O4	-1.196	-1.314
H5	0.792	-1.319
H6	-0.912	1.293
H7	1.324	2.354
H8	2.099	0.694

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4809	2.4438	1.1855	1.0987	2.1849	3.4411	2.6765
C2	1.4809		1.3229	2.3584	2.1860	1.0782	2.1043	2.0996
C3	2.4438	1.3229		3.5318	2.6349	2.1078	1.0775	1.0797
O4	1.1855	2.3584	3.5318		1.9878	2.6228	4.4505	3.8592
H5	1.0987	2.1860	2.6349	1.9878		3.1189	3.7120	2.4007
H6	2.1849	1.0782	2.1078	2.6228	3.1189		2.4747	3.0707
H7	3.4411	2.1043	1.0775	4.4505	3.7120	2.4747		1.8329
H8	2.6765	2.0996	1.0797	3.8592	2.4007	3.0707	1.8329

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CBS-Q

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	121.189	C1	C2	H6	116.367
C2	C1	O4	124.008	C2	C1	H5	115.064
C2	C3	H7	122.152	C2	C3	H8	121.502
C3	C2	H6	122.443	O4	C1	H5	120.928
H7	C3	H8	116.346

	hartrees
Energy at 0K	-191.594594
Energy at 298.15K	-191.589241
HF Energy	-190.758278
Nuclear repulsion energy	105.487488

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'	3426	3426	3.96	52.02	0.70	0.82
2	A'	3353	3353	12.70	124.45	0.21	0.34
3	A'	3330	3330	10.27	37.13	0.29	0.44
4	A'	3146	3146	144.30	131.15	0.33	0.50
5	A'	2002	2002	197.40	15.74	0.48	0.65
6	A'	1841	1841	67.76	54.24	0.20	0.33
7	A'	1562	1562	53.28	11.34	0.65	0.79
8	A'	1554	1554	1.25	9.34	0.27	0.43
9	A'	1423	1423	3.28	22.79	0.38	0.55
10	A'	1156	1156	7.45	5.03	0.72	0.84
11	A'	996	996	72.10	4.76	0.19	0.33
12	A'	736	736	21.40	0.79	0.74	0.85
13	A'	311	311	7.94	3.44	0.49	0.65
14	A"	1148	1148	4.68	13.91	0.75	0.86
15	A"	1134	1134	47.92	0.37	0.75	0.86
16	A"	1113	1113	6.39	0.09	0.75	0.86
17	A"	612	612	8.85	6.27	0.75	0.86
18	A"	171	171	11.09	0.47	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.882	-0.306
C2	0.000	0.894
C3	1.318	0.779
O4	-0.491	-1.426
H5	-1.959	-0.095
H6	-0.483	1.859
H7	1.964	1.641
H8	1.785	-0.192

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4891	2.4528	1.1864	1.0976	2.2012	3.4486	2.6692
C2	1.4891		1.3229	2.3714	2.1944	1.0791	2.1018	2.0892
C3	2.4528	1.3229		2.8522	3.3914	2.0998	1.0776	1.0774
O4	1.1864	2.3714	2.8522		1.9817	3.2850	3.9291	2.5890
H5	1.0976	2.1944	3.3914	1.9817		2.4486	4.2904	3.7451
H6	2.2012	1.0791	2.0998	3.2850	2.4486		2.4571	3.0576
H7	3.4486	2.1018	1.0776	3.9291	4.2904	2.4571		1.8418
H8	2.6692	2.0892	1.0774	2.5890	3.7451	3.0576	1.8418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.334	C1	C2	H6	117.096
C2	C1	O4	124.452	C2	C1	H5	115.229
C2	C3	H7	121.889	C2	C3	H8	120.664
C3	C2	H6	121.570	O4	C1	H5	120.319
H7	C3	H8	117.447

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)