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	hartrees
Energy at 0K	-153.652213
Energy at 298.15K
HF Energy	-152.976894
Nuclear repulsion energy	69.797682

Atom	x (Å)	y (Å)	z (Å)
C1	0.229	0.400	-0.000
C2	-1.165	-0.149	-0.000
O3	1.232	-0.276	0.000
H4	0.303	1.501	-0.000
H5	-1.148	-1.236	-0.002
H6	-1.697	0.218	0.880
H7	-1.698	0.221	-0.878

	C1	C2	O3	H4	H5	H6	H7
C1		1.4984	1.2095	1.1031	2.1389	2.1256	2.1256
C2	1.4984		2.4002	2.2082	1.0869	1.0917	1.0917
O3	1.2095	2.4002		2.0053	2.5666	3.0981	3.0991
H4	1.1031	2.2082	2.0053		3.0977	2.5336	2.5324
H5	2.1389	1.0869	2.5666	3.0977		1.7866	1.7866
H6	2.1256	1.0917	3.0981	2.5336	1.7866		1.7572
H7	2.1256	1.0917	3.0991	2.5324	1.7866	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.642	C1	C2	H6	109.295
C1	C2	H7	109.295	C2	C1	O3	124.496
C2	C1	H4	115.329	O3	C1	H4	120.175
H5	C2	H6	110.178	H5	C2	H7	110.178
H6	C2	H7	107.178

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: QCISD(T)=FULL/aug-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: QCISD(T)=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)