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	hartrees
Energy at 0K	-192.876403
Energy at 298.15K
HF Energy	-192.026615
Nuclear repulsion energy	119.319781

Atom	x (Å)	y (Å)	z (Å)
C1	1.444	0.449	0.000
C2	0.000	0.908	0.000
C3	-0.992	-0.214	0.000
O4	-0.705	-1.376	0.000
H5	2.115	1.303	0.000
H6	1.654	-0.157	0.875
H7	1.654	-0.157	-0.875
H8	-0.223	1.531	0.868
H9	-0.223	1.531	-0.868
H10	-2.047	0.097	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5147	2.5248	2.8192	1.0860	1.0859	1.0859	2.1681	2.1681	3.5087
C2	1.5147		1.4973	2.3898	2.1515	2.1535	2.1535	1.0914	1.0914	2.2019
C3	2.5248	1.4973		1.1975	3.4577	2.7883	2.7883	2.0947	2.0947	1.0995
O4	2.8192	2.3898	1.1975		3.8895	2.7957	2.7957	3.0715	3.0715	1.9928
H5	1.0860	2.1515	3.4577	3.8895		1.7642	1.7642	2.5041	2.5041	4.3334
H6	1.0859	2.1535	2.7883	2.7957	1.7642		1.7510	2.5249	3.0681	3.8121
H7	1.0859	2.1535	2.7883	2.7957	1.7642	1.7510		3.0681	2.5249	3.8121
H8	2.1681	1.0914	2.0947	3.0715	2.5041	2.5249	3.0681		1.7353	2.4772
H9	2.1681	1.0914	2.0947	3.0715	2.5041	3.0681	2.5249	1.7353		2.4772
H10	3.5087	2.2019	1.0995	1.9928	4.3334	3.8121	3.8121	2.4772	2.4772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.912	C1	C2	H8	111.567
C1	C2	H9	111.567	C2	C1	H5	110.558
C2	C1	H6	110.723	C2	C1	H7	110.723
C2	C3	O4	124.578	C2	C3	H10	115.120
C3	C2	H8	106.985	C3	C2	H9	106.985
O4	C3	H10	120.302	H5	C1	H6	108.643
H5	C1	H7	108.643	H6	C1	H7	107.458
H8	C2	H9	105.314

All results from a given calculation for CH₃CH₂CHO (Propanal)

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

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)