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	hartrees
Energy at 0K	-153.624162
Energy at 298.15K
HF Energy	-152.978133
Nuclear repulsion energy	70.193144

Atom	x (Å)	y (Å)	z (Å)
C1	0.233	0.397	0.000
C2	-1.160	-0.147	0.000
O3	1.223	-0.276	0.000
H4	0.312	1.495	0.000
H5	-1.146	-1.230	0.000
H6	-1.691	0.222	0.876
H7	-1.691	0.222	-0.876

	C1	C2	O3	H4	H5	H6	H7
C1		1.4956	1.1968	1.1009	2.1331	2.1211	2.1211
C2	1.4956		2.3863	2.2051	1.0835	1.0883	1.0883
O3	1.1968	2.3863		1.9915	2.5539	3.0829	3.0828
H4	1.1009	2.2051	1.9915		3.0908	2.5294	2.5294
H5	2.1331	1.0835	2.5539	3.0908		1.7812	1.7812
H6	2.1211	1.0883	3.0829	2.5294	1.7812		1.7511
H7	2.1211	1.0883	3.0828	2.5294	1.7812	1.7511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.584	C1	C2	H6	109.333
C1	C2	H7	109.333	C2	C1	O3	124.461
C2	C1	H4	115.426	O3	C1	H4	120.113
H5	C2	H6	110.197	H5	C2	H7	110.197
H6	C2	H7	107.125

All results from a given calculation for CH₃CHO (Acetaldehyde)

using model chemistry: MP3=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: MP3=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)