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	hartrees
Energy at 0K	-191.377378
Energy at 298.15K
HF Energy	-190.782973
Nuclear repulsion energy	103.859701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3368	3.41
2	A'	3321	3321	0.49
3	A'	3273	3273	2.36
4	A'	3058	3058	71.98
5	A'	1928	1928	229.85
6	A'	1780	1780	1.69
7	A'	1525	1525	10.32
8	A'	1463	1463	7.15
9	A'	1351	1351	2.22
10	A'	1222	1222	36.05
11	A'	958	958	19.20
12	A'	591	591	5.87
13	A'	328	328	11.24
14	A"	1100	1100	0.33
15	A"	1093	1093	12.35
16	A"	1066	1066	39.31
17	A"	643	643	8.24
18	A"	169	169	5.52

Atom	x (Å)	y (Å)
C1	-0.151	-0.746
C2	0.000	0.720
C3	1.200	1.276
O4	-1.202	-1.313
H5	0.799	-1.304
H6	-0.910	1.297
H7	1.339	2.344
H8	2.094	0.672

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4741	2.4322	1.1946	1.1010	2.1798	3.4305	2.6549
C2	1.4741		1.3228	2.3620	2.1759	1.0776	2.1048	2.0944
C3	2.4322	1.3228		3.5322	2.6113	2.1105	1.0764	1.0789
O4	1.1946	2.3620	3.5322		2.0010	2.6262	4.4533	3.8476
H5	1.1010	2.1759	2.6113	2.0010		3.1121	3.6875	2.3624
H6	2.1798	1.0776	2.1105	2.6262	3.1121		2.4812	3.0684
H7	3.4305	2.1048	1.0764	4.4533	3.6875	2.4812		1.8342
H8	2.6549	2.0944	1.0789	3.8476	2.3624	3.0684	1.8342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.733	C1	C2	H6	116.497
C2	C1	O4	124.186	C2	C1	H5	114.565
C2	C3	H7	122.299	C2	C3	H8	121.058
C3	C2	H6	122.771	O4	C1	H5	121.248
H7	C3	H8	116.644

All results from a given calculation for CH₂CHCHO (Acrolein)

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

States and conformations

All results from a given calculation for CH₂CHCHO (Acrolein)