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	hartrees
Energy at 0K	-188.595795
Energy at 298.15K
HF Energy	-188.293265
Nuclear repulsion energy	99.639866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3507	0.42
2	A'	3419	3419	0.09
3	A'	3366	3366	0.35
4	A'	3247	3247	22.04
5	A'	1773	1773	1.20
6	A'	1711	1711	0.66
7	A'	1552	1552	0.35
8	A'	1457	1457	20.12
9	A'	1377	1377	0.54
10	A'	1202	1202	10.42
11	A'	959	959	6.32
12	A'	554	554	2.12
13	A'	314	314	3.01
14	A"	1076	1076	3.96
15	A"	964	964	9.41
16	A"	930	930	0.02
17	A"	596	596	3.01
18	A"	141	141	1.51

Atom	x (Å)	y (Å)
C1	-0.120	-0.787
C2	0.000	0.741
C3	1.202	1.377
O4	-1.230	-1.406
H5	0.864	-1.336
H6	-0.951	1.312
H7	1.284	2.479
H8	2.152	0.810

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5333	2.5357	1.2707	1.1270	2.2576	3.5554	2.7776
C2	1.5333		1.3593	2.4745	2.2502	1.1091	2.1608	2.1533
C3	2.5357	1.3593		3.6953	2.7339	2.1538	1.1056	1.1067
O4	1.2707	2.4745	3.6953		2.0953	2.7319	4.6275	4.0435
H5	1.1270	2.2502	2.7339	2.0953		3.2106	3.8386	2.5033
H6	2.2576	1.1091	2.1538	2.7319	3.2106		2.5217	3.1437
H7	3.5554	2.1608	1.1056	4.6275	3.8386	2.5217		1.8814
H8	2.7776	2.1533	1.1067	4.0435	2.5033	3.1437	1.8814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.360	C1	C2	H6	116.462
C2	C1	O4	123.624	C2	C1	H5	114.666
C2	C3	H7	122.142	C2	C3	H8	121.334
C3	C2	H6	121.178	O4	C1	H5	121.710
H7	C3	H8	116.524

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCD/STO-3G

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: CCD/STO-3G

States and conformations

All results from a given calculation for CH₂CHCHO (Acrolein)