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	hartrees
Energy at 0K	-192.881351
Energy at 298.15K
HF Energy	-192.026276
Nuclear repulsion energy	119.121341

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	0.447	0.000
C2	0.000	0.905	0.000
C3	-0.999	-0.208	0.000
O4	-0.705	-1.377	0.000
H5	2.120	1.303	0.000
H6	1.664	-0.157	0.876
H7	1.664	-0.157	-0.876
H8	-0.215	1.537	0.866
H9	-0.215	1.537	-0.866
H10	-2.057	0.088	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5166	2.5317	2.8206	1.0889	1.0870	1.0870	2.1670	2.1670	3.5214
C2	1.5166		1.4957	2.3882	2.1570	2.1600	2.1600	1.0936	1.0936	2.2134
C3	2.5317	1.4957		1.2054	3.4660	2.8046	2.8046	2.1000	2.1000	1.0982
O4	2.8206	2.3882	1.2054		3.8938	2.8052	2.8052	3.0790	3.0790	1.9932
H5	1.0889	2.1570	3.4660	3.8938		1.7629	1.7629	2.5014	2.5014	4.3501
H6	1.0870	2.1600	2.8046	2.8052	1.7629		1.7530	2.5302	3.0722	3.8309
H7	1.0870	2.1600	2.8046	2.8052	1.7629	1.7530		3.0722	2.5302	3.8309
H8	2.1670	1.0936	2.1000	3.0790	2.5014	2.5302	3.0722		1.7323	2.4986
H9	2.1670	1.0936	2.1000	3.0790	2.5014	3.0722	2.5302	1.7323		2.4986
H10	3.5214	2.2134	1.0982	1.9932	4.3501	3.8309	3.8309	2.4986	2.4986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.374	C1	C2	H8	111.209
C1	C2	H9	111.209	C2	C1	H5	110.684
C2	C1	H6	111.048	C2	C1	H7	111.048
C2	C3	O4	123.941	C2	C3	H10	116.303
C3	C2	H8	107.375	C3	C2	H9	107.375
O4	C3	H10	119.756	H5	C1	H6	108.225
H5	C1	H7	108.225	H6	C1	H7	107.481
H8	C2	H9	104.749

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCSD=FULL/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 CH3CH2CHO (Propanal)

using model chemistry: CCSD=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)