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	hartrees
Energy at 0K	-191.380266
Energy at 298.15K
HF Energy	-190.782920
Nuclear repulsion energy	103.813826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3364	3.64
2	A'	3317	3317	0.54
3	A'	3269	3269	2.60
4	A'	3052	3052	73.47
5	A'	1921	1921	231.26
6	A'	1776	1776	1.69
7	A'	1523	1523	10.19
8	A'	1461	1461	7.06
9	A'	1350	1350	2.20
10	A'	1221	1221	36.32
11	A'	957	957	19.36
12	A'	590	590	5.77
13	A'	328	328	11.16
14	A"	1099	1099	0.47
15	A"	1092	1092	12.83
16	A"	1064	1064	38.50
17	A"	643	643	8.22
18	A"	169	169	5.46

Atom	x (Å)	y (Å)
C1	-0.151	-0.746
C2	0.000	0.720
C3	1.201	1.276
O4	-1.203	-1.314
H5	0.799	-1.304
H6	-0.910	1.297
H7	1.340	2.344
H8	2.094	0.672

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4744	2.4329	1.1956	1.1014	2.1804	3.4314	2.6555
C2	1.4744		1.3234	2.3632	2.1761	1.0778	2.1055	2.0950
C3	2.4329	1.3234		3.5339	2.6113	2.1112	1.0766	1.0791
O4	1.1956	2.3632	3.5339		2.0024	2.6275	4.4552	3.8491
H5	1.1014	2.1761	2.6113	2.0024		3.1126	3.6877	2.3621
H6	2.1804	1.0778	2.1112	2.6275	3.1126		2.4822	3.0692
H7	3.4314	2.1055	1.0766	4.4552	3.6877	2.4822		1.8345
H8	2.6555	2.0950	1.0791	3.8491	2.3621	3.0692	1.8345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.721	C1	C2	H6	116.507
C2	C1	O4	124.196	C2	C1	H5	114.532
C2	C3	H7	122.304	C2	C3	H8	121.052
C3	C2	H6	122.772	O4	C1	H5	121.272
H7	C3	H8	116.644

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CISD/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CISD/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CHCHO (Acrolein)