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	hartrees
Energy at 0K	-153.655423
Energy at 298.15K
HF Energy	-152.977120
Nuclear repulsion energy	69.790256

Atom	x (Å)	y (Å)	z (Å)
C1	0.230	0.400	0.000
C2	-1.165	-0.149	0.000
O3	1.232	-0.277	-0.000
H4	0.304	1.503	0.000
H5	-1.147	-1.236	0.000
H6	-1.698	0.220	0.878
H7	-1.698	0.219	-0.879

	C1	C2	O3	H4	H5	H6	H7
C1		1.4991	1.2092	1.1052	2.1383	2.1262	2.1262
C2	1.4991		2.4001	2.2113	1.0868	1.0917	1.0917
O3	1.2092	2.4001		2.0066	2.5647	3.0986	3.0984
H4	1.1052	2.2113	2.0066		3.0998	2.5355	2.5358
H5	2.1383	1.0868	2.5647	3.0998		1.7871	1.7871
H6	2.1262	1.0917	3.0986	2.5355	1.7871		1.7571
H7	2.1262	1.0917	3.0984	2.5358	1.7871	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.549	C1	C2	H6	109.290
C1	C2	H7	109.290	C2	C1	O3	124.449
C2	C1	H4	115.392	O3	C1	H4	120.159
H5	C2	H6	110.236	H5	C2	H7	110.236
H6	C2	H7	107.170

All results from a given calculation for CH₃CHO (Acetaldehyde)

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

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)