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	hartrees
Energy at 0K	-188.598810
Energy at 298.15K
HF Energy	-188.292692
Nuclear repulsion energy	99.538529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3504	0.30
2	A'	3419	3419	1.11
3	A'	3361	3361	4.74
4	A'	3212	3212	28.66
5	A'	1765	1765	8.56
6	A'	1705	1705	9.10
7	A'	1543	1543	0.32
8	A'	1447	1447	11.66
9	A'	1376	1376	1.21
10	A'	1196	1196	15.27
11	A'	953	953	9.92
12	A'	550	550	1.97
13	A'	313	313	3.16
14	A"	1070	1070	4.57
15	A"	960	960	7.99
16	A"	928	928	0.12
17	A"	592	592	3.08
18	A"	140	140	1.50

Atom	x (Å)	y (Å)
C1	-0.124	-0.785
C2	0.000	0.746
C3	1.206	1.373
O4	-1.233	-1.409
H5	0.867	-1.327
H6	-0.948	1.321
H7	1.299	2.475
H8	2.153	0.799

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5359	2.5354	1.2718	1.1300	2.2616	3.5574	2.7742
C2	1.5359		1.3597	2.4822	2.2470	1.1088	2.1628	2.1538
C3	2.5354	1.3597		3.6996	2.7215	2.1546	1.1061	1.1072
O4	1.2718	2.4822	3.6996		2.1016	2.7448	4.6360	4.0420
H5	1.1300	2.2470	2.7215	2.1016		3.2107	3.8269	2.4848
H6	2.2616	1.1088	2.1546	2.7448	3.2107		2.5252	3.1445
H7	3.5574	2.1628	1.1061	4.6360	3.8269	2.5252		1.8816
H8	2.7742	2.1538	1.1072	4.0420	2.4848	3.1445	1.8816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.118	C1	C2	H6	116.631
C2	C1	O4	124.001	C2	C1	H5	114.023
C2	C3	H7	122.253	C2	C3	H8	121.294
C3	C2	H6	121.251	O4	C1	H5	121.976
H7	C3	H8	116.453

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD/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: QCISD/STO-3G

States and conformations

All results from a given calculation for CH₂CHCHO (Acrolein)