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	hartrees
Energy at 0K	-153.654652
Energy at 298.15K
HF Energy	-152.977183
Nuclear repulsion energy	69.812280

Atom	x (Å)	y (Å)	z (Å)
C1	0.230	0.400	0.000
C2	-1.165	-0.149	0.000
O3	1.231	-0.277	-0.000
H4	0.305	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		1.4988	1.2086	1.1049	2.1379	2.1259	2.1259
C2	1.4988		2.3992	2.2110	1.0867	1.0916	1.0916
O3	1.2086	2.3992		2.0057	2.5638	3.0977	3.0975
H4	1.1049	2.2110	2.0057		3.0993	2.5354	2.5356
H5	2.1379	1.0867	2.5638	3.0993		1.7869	1.7869
H6	2.1259	1.0916	3.0977	2.5354	1.7869		1.7569
H7	2.1259	1.0916	3.0975	2.5356	1.7869	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.546	C1	C2	H6	109.298
C1	C2	H7	109.298	C2	C1	O3	124.443
C2	C1	H4	115.407	O3	C1	H4	120.150
H5	C2	H6	110.230	H5	C2	H7	110.230
H6	C2	H7	107.168

All results from a given calculation for CH₃CHO (Acetaldehyde)

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

States and conformations

All results from a given calculation for CH₃CHO (Acetaldehyde)