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	hartrees
Energy at 0K	-153.599240
Energy at 298.15K
HF Energy	-152.976245
Nuclear repulsion energy	69.538396

Atom	x (Å)	y (Å)	z (Å)
C1	0.231	0.403	-0.000
C2	-1.170	-0.150	-0.000
O3	1.236	-0.278	0.000
H4	0.308	1.508	-0.000
H5	-1.151	-1.239	-0.001
H6	-1.704	0.219	0.881
H7	-1.705	0.220	-0.880

	C1	C2	O3	H4	H5	H6	H7
C1		1.5053	1.2141	1.1079	2.1456	2.1337	2.1337
C2	1.5053		2.4091	2.2206	1.0892	1.0942	1.0942
O3	1.2141	2.4091		2.0125	2.5733	3.1093	3.1097
H4	1.1079	2.2206	2.0125		3.1101	2.5466	2.5462
H5	2.1456	1.0892	2.5733	3.1101		1.7911	1.7911
H6	2.1337	1.0942	3.1093	2.5466	1.7911		1.7606
H7	2.1337	1.0942	3.1097	2.5462	1.7911	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.554	C1	C2	H6	109.313
C1	C2	H7	109.313	C2	C1	O3	124.381
C2	C1	H4	115.532	O3	C1	H4	120.087
H5	C2	H6	110.233	H5	C2	H7	110.233
H6	C2	H7	107.123

All results from a given calculation for CH₃CHO (Acetaldehyde)

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

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)