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	hartrees
Energy at 0K	-153.625777
Energy at 298.15K
HF Energy	-152.977557
Nuclear repulsion energy	70.047301

Atom	x (Å)	y (Å)	z (Å)
C1	0.231	0.398	0.000
C2	-1.162	-0.148	0.000
O3	1.227	-0.276	0.000
H4	0.307	1.495	0.000
H5	-1.147	-1.232	0.000
H6	-1.694	0.220	0.877
H7	-1.694	0.220	-0.877

	C1	C2	O3	H4	H5	H6	H7
C1		1.4953	1.2024	1.1000	2.1346	2.1221	2.1221
C2	1.4953		2.3916	2.2036	1.0850	1.0898	1.0898
O3	1.2024	2.3916		1.9955	2.5594	3.0891	3.0891
H4	1.1000	2.2036	1.9955		3.0912	2.5292	2.5292
H5	2.1346	1.0850	2.5594	3.0912		1.7829	1.7829
H6	2.1221	1.0898	3.0891	2.5292	1.7829		1.7542
H7	2.1221	1.0898	3.0891	2.5292	1.7829	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.636	C1	C2	H6	109.346
C1	C2	H7	109.346	C2	C1	O3	124.529
C2	C1	H4	115.377	O3	C1	H4	120.094
H5	C2	H6	110.129	H5	C2	H7	110.129
H6	C2	H7	107.184

All results from a given calculation for CH₃CHO (Acetaldehyde)

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

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)