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	hartrees
Energy at 0K	-192.910545
Energy at 298.15K
HF Energy	-192.030389
Nuclear repulsion energy	118.678668

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	-1.385	0.000
H5	2.124	1.301	0.000
H6	1.654	-0.160	0.878
H7	1.654	-0.160	-0.878
H8	-0.224	1.541	0.870
H9	-0.224	1.541	-0.870
H10	-2.059	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5212	2.5328	2.8262	1.0884	1.0882	1.0882	2.1782	2.1782	3.5242
C2	1.5212		1.5069	2.4075	2.1586	2.1603	2.1603	1.0943	1.0943	2.2168
C3	2.5328	1.5069		1.2099	3.4693	2.7937	2.7937	2.1050	2.1050	1.1053
O4	2.8262	2.4075	1.2099		3.9000	2.7973	2.7973	3.0908	3.0908	2.0088
H5	1.0884	2.1586	3.4693	3.9000		1.7685	1.7685	2.5158	2.5158	4.3535
H6	1.0882	2.1603	2.7937	2.7973	1.7685		1.7553	2.5344	3.0788	3.8241
H7	1.0882	2.1603	2.7937	2.7973	1.7685	1.7553		3.0788	2.5344	3.8241
H8	2.1782	1.0943	2.1050	3.0908	2.5158	2.5344	3.0788		1.7409	2.4928
H9	2.1782	1.0943	2.1050	3.0908	2.5158	3.0788	2.5344	1.7409		2.4928
H10	3.5242	2.2168	1.1053	2.0088	4.3535	3.8241	3.8241	2.4928	2.4928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.532	C1	C2	H8	111.739
C1	C2	H9	111.739	C2	C1	H5	110.524
C2	C1	H6	110.674	C2	C1	H7	110.674
C2	C3	O4	124.427	C2	C3	H10	115.265
C3	C2	H8	106.974	C3	C2	H9	106.974
O4	C3	H10	120.308	H5	C1	H6	108.685
H5	C1	H7	108.685	H6	C1	H7	107.511
H8	C2	H9	105.391

All results from a given calculation for CH₃CH₂CHO (Propanal)

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

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)