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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	-189.126601
Energy at 298.15K
HF Energy	-189.039857
Nuclear repulsion energy	100.496897

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'	3582	3582	0.28	36.70	0.69	0.82
2	A'	3493	3493	2.58	48.17	0.27	0.43
3	A'	3427	3427	17.04	34.12	0.13	0.23
4	A'	3232	3232	37.04	35.69	0.35	0.52
5	A'	1810	1810	25.42	29.53	0.20	0.33
6	A'	1768	1768	11.29	6.22	0.45	0.62
7	A'	1566	1566	4.33	12.53	0.44	0.61
8	A'	1469	1469	6.21	17.33	0.62	0.77
9	A'	1394	1394	0.62	8.48	0.54	0.70
10	A'	1206	1206	20.02	11.74	0.72	0.84
11	A'	963	963	18.34	0.36	0.11	0.20
12	A'	561	561	2.09	3.58	0.40	0.57
13	A'	316	316	3.59	0.26	0.35	0.52
14	A"	1120	1120	7.70	0.00	0.75	0.86
15	A"	1015	1015	13.38	0.28	0.75	0.86
16	A"	980	980	0.57	3.98	0.75	0.86
17	A"	617	617	5.35	3.25	0.75	0.86
18	A"	153	153	1.32	0.66	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.129	-0.773
C2	0.000	0.745
C3	1.199	1.352
O4	-1.223	-1.397
H5	0.865	-1.298
H6	-0.934	1.323
H7	1.305	2.443
H8	2.129	0.769

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5235	2.5060	1.2588	1.1244	2.2454	3.5216	2.7351
C2	1.5235		1.3439	2.4662	2.2187	1.0988	2.1418	2.1295
C3	2.5060	1.3439		3.6633	2.6711	2.1338	1.0965	1.0976
O4	1.2588	2.4662	3.6633		2.0901	2.7349	4.5973	3.9911
H5	1.1244	2.2187	2.6711	2.0901		3.1794	3.7672	2.4236
H6	2.2454	1.0988	2.1338	2.7349	3.1794		2.5041	3.1135
H7	3.5216	2.1418	1.0965	4.5973	3.7672	2.5041		1.8658
H8	2.7351	2.1295	1.0976	3.9911	2.4236	3.1135	1.8658

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP=FULLultrafine/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	121.714	C1	C2	H6	116.871
C2	C1	O4	124.564	C2	C1	H5	112.974
C2	C3	H7	122.392	C2	C3	H8	121.105
C3	C2	H6	121.415	O4	C1	H5	122.462
H7	C3	H8	116.503

	hartrees
Energy at 0K	-189.125619
Energy at 298.15K
HF Energy	-189.039006
Nuclear repulsion energy	102.192356

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'	3584	3584	0.62	33.64	0.68	0.81
2	A'	3493	3493	1.57	50.84	0.28	0.43
3	A'	3426	3426	14.73	32.27	0.14	0.25
4	A'	3248	3248	47.64	61.92	0.35	0.52
5	A'	1821	1821	2.81	2.88	0.33	0.49
6	A'	1748	1748	32.75	22.83	0.26	0.41
7	A'	1554	1554	11.27	13.39	0.40	0.58
8	A'	1489	1489	14.00	10.08	0.70	0.82
9	A'	1400	1400	2.55	13.75	0.58	0.73
10	A'	1124	1124	2.64	5.01	0.75	0.86
11	A'	959	959	32.82	2.86	0.21	0.35
12	A'	688	688	5.87	1.20	0.74	0.85
13	A'	252	252	1.92	1.94	0.50	0.67
14	A"	1115	1115	8.02	0.02	0.75	0.86
15	A"	1021	1021	11.65	0.41	0.75	0.86
16	A"	982	982	0.32	4.95	0.75	0.86
17	A"	579	579	4.96	4.09	0.75	0.86
18	A"	177	177	2.55	0.51	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.908	-0.305
C2	0.000	0.923
C3	1.339	0.813
O4	-0.488	-1.492
H5	-2.004	-0.060
H6	-0.495	1.904
H7	2.004	1.685
H8	1.814	-0.177

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5277	2.5103	1.2594	1.1232	2.2474	3.5273	2.7249
C2	1.5277		1.3438	2.4644	2.2326	1.0983	2.1438	2.1215
C3	2.5103	1.3438		2.9416	3.4557	2.1339	1.0965	1.0981
O4	1.2594	2.4644	2.9416		2.0860	3.3963	4.0380	2.6508
H5	1.1232	2.2326	3.4557	2.0860		2.4772	4.3717	3.8198
H6	2.2474	1.0983	2.1339	3.3963	2.4772		2.5081	3.1080
H7	3.5273	2.1438	1.0965	4.0380	4.3717	2.5081		1.8721
H8	2.7249	2.1215	1.0981	2.6508	3.8198	3.1080	1.8721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.769	C1	C2	H6	116.756
C2	C1	O4	124.024	C2	C1	H5	113.872
C2	C3	H7	122.599	C2	C3	H8	120.303
C3	C2	H6	121.475	O4	C1	H5	122.104
H7	C3	H8	117.098

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)