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	hartrees
Energy at 0K	-153.652599
Energy at 298.15K
HF Energy	-152.973268
Nuclear repulsion energy	69.757722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3166	3166
2	A	3113	3113
3	A	3046	3046
4	A	2929	2929
5	A	1799	1799
6	A	1486	1486
7	A	1478	1478
8	A	1430	1430
9	A	1393	1393
10	A	1139	1139
11	A	1133	1133
12	A	902	902
13	A	776	776
14	A	507	507
15	A	154	154

Atom	x (Å)	y (Å)	z (Å)
C1	0.231	0.400	0.000
C2	-1.166	-0.148	0.000
O3	1.231	-0.278	-0.000
H4	0.310	1.505	0.000
H5	-1.152	-1.236	0.000
H6	-1.701	0.221	0.878
H7	-1.701	0.220	-0.878

	C1	C2	O3	H4	H5	H6	H7
C1		1.5013	1.2082	1.1072	2.1423	2.1301	2.1301
C2	1.5013		2.4009	2.2162	1.0874	1.0924	1.0924
O3	1.2082	2.4009		2.0065	2.5684	3.1013	3.1011
H4	1.1072	2.2162	2.0065		3.1059	2.5424	2.5427
H5	2.1423	1.0874	2.5684	3.1059		1.7870	1.7870
H6	2.1301	1.0924	3.1013	2.5424	1.7870		1.7565
H7	2.1301	1.0924	3.1011	2.5427	1.7870	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.683	C1	C2	H6	109.409
C1	C2	H7	109.409	C2	C1	O3	124.422
C2	C1	H4	115.511	O3	C1	H4	120.067
H5	C2	H6	110.122	H5	C2	H7	110.122
H6	C2	H7	107.018

All results from a given calculation for CH₃CHO (Acetaldehyde)

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

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)