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	hartrees
Energy at 0K	-153.653372
Energy at 298.15K
HF Energy	-152.973200
Nuclear repulsion energy	69.736155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3165	3165
2	A	3112	3112
3	A	3045	3045
4	A	2925	2925
5	A	1795	1795
6	A	1486	1486
7	A	1477	1477
8	A	1428	1428
9	A	1392	1392
10	A	1138	1138
11	A	1132	1132
12	A	900	900
13	A	776	776
14	A	506	506
15	A	154	154

Atom	x (Å)	y (Å)	z (Å)
C1	0.231	0.400	0.000
C2	-1.166	-0.149	0.000
O3	1.232	-0.278	-0.000
H4	0.309	1.505	0.000
H5	-1.152	-1.236	0.001
H6	-1.701	0.221	0.878
H7	-1.701	0.219	-0.879

	C1	C2	O3	H4	H5	H6	H7
C1		1.5016	1.2088	1.1075	2.1429	2.1302	2.1302
C2	1.5016		2.4017	2.2165	1.0875	1.0925	1.0925
O3	1.2088	2.4017		2.0074	2.5695	3.1023	3.1016
H4	1.1075	2.2165	2.0074		3.1065	2.5421	2.5429
H5	2.1429	1.0875	2.5695	3.1065		1.7872	1.7872
H6	2.1302	1.0925	3.1023	2.5421	1.7872		1.7568
H7	2.1302	1.0925	3.1016	2.5429	1.7872	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.702	C1	C2	H6	109.394
C1	C2	H7	109.394	C2	C1	O3	124.427
C2	C1	H4	115.494	O3	C1	H4	120.080
H5	C2	H6	110.124	H5	C2	H7	110.124
H6	C2	H7	107.026

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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 CH3CHO (Acetaldehyde)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)