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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	-191.422328
Energy at 298.15K
HF Energy	-190.787602
Nuclear repulsion energy	102.064865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3155	6.25
2	A'	3208	3108	1.15
3	A'	3156	3057	5.04
4	A'	2949	2857	76.57
5	A'	1762	1707	218.96
6	A'	1677	1624	8.95
7	A'	1454	1409	7.87
8	A'	1382	1338	3.38
9	A'	1294	1254	2.51
10	A'	1178	1141	36.02
11	A'	920	892	15.25
12	A'	566	549	4.01
13	A'	319	309	11.02
14	A"	1017	985	3.13
15	A"	1006	975	29.45
16	A"	988	957	21.97
17	A"	605	586	10.13
18	A"	159	154	5.23

Atom	x (Å)	y (Å)
C1	-0.153	-0.752
C2	0.000	0.728
C3	1.230	1.290
O4	-1.231	-1.329
H5	0.805	-1.328
H6	-0.919	1.325
H7	1.372	2.375
H8	2.132	0.666

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4887	2.4667	1.2225	1.1181	2.2136	3.4792	2.6896
C2	1.4887		1.3521	2.3977	2.2087	1.0955	2.1429	2.1328
C3	2.4667	1.3521		3.5940	2.6526	2.1494	1.0939	1.0966
O4	1.2225	2.3977	3.5940		2.0364	2.6718	4.5270	3.9103
H5	1.1181	2.2087	2.6526	2.0364		3.1640	3.7461	2.3954
H6	2.2136	1.0955	2.1494	2.6718	3.1640		2.5202	3.1212
H7	3.4792	2.1429	1.0939	4.5270	3.7461	2.5202		1.8700
H8	2.6896	2.1328	1.0966	3.9103	2.3954	3.1212	1.8700

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD/aug-cc-pVDZ

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	120.448	C1	C2	H6	117.058
C2	C1	O4	124.049	C2	C1	H5	115.097
C2	C3	H7	121.991	C2	C3	H8	120.784
C3	C2	H6	122.494	O4	C1	H5	120.854
H7	C3	H8	117.225

	hartrees
Energy at 0K	-191.419129
Energy at 298.15K
HF Energy	-190.783662
Nuclear repulsion energy	103.582769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3166	2.75
2	A'	3195	3095	10.72
3	A'	3165	3066	5.16
4	A'	2972	2879	117.76
5	A'	1755	1700	103.48
6	A'	1679	1627	50.12
7	A'	1439	1394	34.74
8	A'	1418	1374	1.64
9	A'	1307	1266	2.14
10	A'	1064	1031	3.02
11	A'	939	909	55.74
12	A'	675	654	13.91
13	A'	283	274	6.73
14	A"	1015	983	10.11
15	A"	1008	977	37.84
16	A"	989	958	0.18
17	A"	554	537	10.16
18	A"	138	134	6.49

Atom	x (Å)	y (Å)
C1	-0.899	-0.293
C2	0.000	0.905
C3	1.346	0.779
O4	-0.501	-1.450
H5	-1.994	-0.076
H6	-0.483	1.890
H7	2.002	1.655
H8	1.806	-0.214

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4987	2.4884	1.2233	1.1157	2.2225	3.4947	2.7067
C2	1.4987		1.3518	2.4084	2.2221	1.0962	2.1376	2.1251
C3	2.4884	1.3518		2.8954	3.4474	2.1392	1.0939	1.0950
O4	1.2233	2.4084	2.8954		2.0285	3.3399	3.9884	2.6178
H5	1.1157	2.2221	3.4474	2.0285		2.4794	4.3544	3.8024
H6	2.2225	1.0962	2.1392	3.3399	2.4794		2.4957	3.1089
H7	3.4947	2.1376	1.0939	3.9884	4.3544	2.4957		1.8791
H8	2.7067	2.1251	1.0950	2.6178	3.8024	3.1089	1.8791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.523	C1	C2	H6	117.007
C2	C1	O4	124.142	C2	C1	H5	115.642
C2	C3	H7	121.499	C2	C3	H8	120.213
C3	C2	H6	121.470	O4	C1	H5	120.216
H7	C3	H8	118.288

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)