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	hartrees
Energy at 0K	-192.843238
Energy at 298.15K
HF Energy	-192.025165
Nuclear repulsion energy	118.411147

Atom	x (Å)	y (Å)	z (Å)
C1	1.450	0.449	0.000
C2	0.000	0.919	0.000
C3	-0.999	-0.211	0.000
O4	-0.704	-1.389	0.000
H5	2.130	1.303	0.000
H6	1.657	-0.162	0.880
H7	1.657	-0.162	-0.880
H8	-0.225	1.545	0.873
H9	-0.225	1.545	-0.873
H10	-2.064	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5240	2.5366	2.8315	1.0913	1.0913	1.0913	2.1835	2.1835	3.5316
C2	1.5240		1.5088	2.4129	2.1642	2.1651	2.1651	1.0974	1.0974	2.2224
C3	2.5366	1.5088		1.2139	3.4762	2.7984	2.7984	2.1086	2.1086	1.1080
O4	2.8315	2.4129	1.2139		3.9084	2.8021	2.8021	3.0983	3.0983	2.0130
H5	1.0913	2.1642	3.4762	3.9084		1.7731	1.7731	2.5231	2.5231	4.3643
H6	1.0913	2.1651	2.7984	2.8021	1.7731		1.7600	2.5407	3.0866	3.8320
H7	1.0913	2.1651	2.7984	2.8021	1.7731	1.7600		3.0866	2.5407	3.8320
H8	2.1835	1.0974	2.1086	3.0983	2.5231	2.5407	3.0866		1.7454	2.4992
H9	2.1835	1.0974	2.1086	3.0983	2.5231	3.0866	2.5407	1.7454		2.4992
H10	3.5316	2.2224	1.1080	2.0130	4.3643	3.8320	3.8320	2.4992	2.4992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.521	C1	C2	H8	111.774
C1	C2	H9	111.774	C2	C1	H5	110.595
C2	C1	H6	110.674	C2	C1	H7	110.674
C2	C3	O4	124.446	C2	C3	H10	115.414
C3	C2	H8	106.956	C3	C2	H9	106.956
O4	C3	H10	120.139	H5	C1	H6	108.661
H5	C1	H7	108.661	H6	C1	H7	107.485
H8	C2	H9	105.362

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCSD(T)/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 CH3CH2CHO (Propanal)

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

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)