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	hartrees
Energy at 0K	-153.569580
Energy at 298.15K
HF Energy	-152.977559
Nuclear repulsion energy	69.868877

Atom	x (Å)	y (Å)	z (Å)
C1	0.233	0.400	0.000
C2	-1.165	-0.147	0.000
O3	1.228	-0.278	0.000
H4	0.316	1.501	0.000
H5	-1.150	-1.234	-0.000
H6	-1.699	0.221	0.878
H7	-1.699	0.221	-0.878

	C1	C2	O3	H4	H5	H6	H7
C1		1.5017	1.2040	1.1048	2.1408	2.1301	2.1301
C2	1.5017		2.3972	2.2163	1.0870	1.0919	1.0919
O3	1.2040	2.3972		1.9998	2.5633	3.0969	3.0969
H4	1.1048	2.2163	1.9998		3.1035	2.5435	2.5435
H5	2.1408	1.0870	2.5633	3.1035		1.7865	1.7865
H6	2.1301	1.0919	3.0969	2.5435	1.7865		1.7567
H7	2.1301	1.0919	3.0969	2.5435	1.7865	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.553	C1	C2	H6	109.405
C1	C2	H7	109.405	C2	C1	O3	124.379
C2	C1	H4	115.644	O3	C1	H4	119.977
H5	C2	H6	110.152	H5	C2	H7	110.152
H6	C2	H7	107.105

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: CCD/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: CCD/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)