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	hartrees
Energy at 0K	-192.911408
Energy at 298.15K
HF Energy	-192.030319
Nuclear repulsion energy	118.651534

Atom	x (Å)	y (Å)	z (Å)
C1	1.447	0.449	0.000
C2	0.000	0.917	0.000
C3	-0.998	-0.212	0.000
O4	-0.703	-1.386	0.000
H5	2.124	1.302	0.000
H6	1.654	-0.160	0.878
H7	1.654	-0.160	-0.878
H8	-0.224	1.542	0.871
H9	-0.224	1.542	-0.871
H10	-2.060	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5213	2.5331	2.8269	1.0885	1.0883	1.0883	2.1784	2.1784	3.5246
C2	1.5213		1.5072	2.4083	2.1588	2.1605	2.1605	1.0944	1.0944	2.2171
C3	2.5331	1.5072		1.2105	3.4698	2.7939	2.7939	2.1052	2.1052	1.1056
O4	2.8269	2.4083	1.2105		3.9008	2.7979	2.7979	3.0916	3.0916	2.0097
H5	1.0885	2.1588	3.4698	3.9008		1.7687	1.7687	2.5162	2.5162	4.3540
H6	1.0883	2.1605	2.7939	2.7979	1.7687		1.7554	2.5346	3.0790	3.8245
H7	1.0883	2.1605	2.7939	2.7979	1.7687	1.7554		3.0790	2.5346	3.8245
H8	2.1784	1.0944	2.1052	3.0916	2.5162	2.5346	3.0790		1.7410	2.4929
H9	2.1784	1.0944	2.1052	3.0916	2.5162	3.0790	2.5346	1.7410		2.4929
H10	3.5246	2.2171	1.1056	2.0097	4.3540	3.8245	3.8245	2.4929	2.4929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.530	C1	C2	H8	111.746
C1	C2	H9	111.746	C2	C1	H5	110.529
C2	C1	H6	110.672	C2	C1	H7	110.672
C2	C3	O4	124.432	C2	C3	H10	115.249
C3	C2	H8	106.966	C3	C2	H9	106.966
O4	C3	H10	120.319	H5	C1	H6	108.684
H5	C1	H7	108.684	H6	C1	H7	107.510
H8	C2	H9	105.391

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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: QCISD(T)=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)