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	hartrees
Energy at 0K	-153.628893
Energy at 298.15K
HF Energy	-152.977783
Nuclear repulsion energy	70.035130

Atom	x (Å)	y (Å)	z (Å)
C1	0.231	0.398	0.000
C2	-1.162	-0.148	0.000
O3	1.226	-0.276	0.000
H4	0.309	1.497	0.000
H5	-1.147	-1.232	-0.000
H6	-1.694	0.221	0.877
H7	-1.694	0.221	-0.877

	C1	C2	O3	H4	H5	H6	H7
C1		1.4962	1.2021	1.1021	2.1344	2.1228	2.1228
C2	1.4962		2.3919	2.2069	1.0848	1.0897	1.0897
O3	1.2021	2.3919		1.9966	2.5582	3.0894	3.0894
H4	1.1021	2.2069	1.9966		3.0935	2.5322	2.5322
H5	2.1344	1.0848	2.5582	3.0935		1.7831	1.7831
H6	2.1228	1.0897	3.0894	2.5322	1.7831		1.7539
H7	2.1228	1.0897	3.0894	2.5322	1.7831	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.566	C1	C2	H6	109.348
C1	C2	H7	109.348	C2	C1	O3	124.501
C2	C1	H4	115.449	O3	C1	H4	120.051
H5	C2	H6	110.173	H5	C2	H7	110.172
H6	C2	H7	107.165

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: CCSD=FULL/daug-cc-pVTZ

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=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)