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	hartrees
Energy at 0K	-192.847605
Energy at 298.15K
HF Energy	-192.024371
Nuclear repulsion energy	118.240049

Atom	x (Å)	y (Å)	z (Å)
C1	1.449	0.451	0.000
C2	0.000	0.921	0.000
C3	-0.999	-0.210	0.000
O4	-0.703	-1.394	0.000
H5	2.130	1.305	0.000
H6	1.656	-0.161	0.880
H7	1.656	-0.161	-0.880
H8	-0.226	1.547	0.873
H9	-0.226	1.547	-0.873
H10	-2.065	0.100	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5236	2.5365	2.8347	1.0915	1.0915	1.0915	2.1840	2.1840	3.5320
C2	1.5236		1.5093	2.4189	2.1641	2.1647	2.1647	1.0978	1.0978	2.2223
C3	2.5365	1.5093		1.2202	3.4765	2.7976	2.7976	2.1090	2.1090	1.1099
O4	2.8347	2.4189	1.2202		3.9121	2.8031	2.8031	3.1044	3.1044	2.0216
H5	1.0915	2.1641	3.4765	3.9121		1.7738	1.7738	2.5240	2.5240	4.3645
H6	1.0915	2.1647	2.7976	2.8031	1.7738		1.7600	2.5411	3.0871	3.8324
H7	1.0915	2.1647	2.7976	2.8031	1.7738	1.7600		3.0871	2.5411	3.8324
H8	2.1840	1.0978	2.1090	3.1044	2.5240	2.5411	3.0871		1.7459	2.4977
H9	2.1840	1.0978	2.1090	3.1044	2.5240	3.0871	2.5411	1.7459		2.4977
H10	3.5320	2.2223	1.1099	2.0216	4.3645	3.8324	3.8324	2.4977	2.4977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.509	C1	C2	H8	111.818
C1	C2	H9	111.818	C2	C1	H5	110.605
C2	C1	H6	110.651	C2	C1	H7	110.651
C2	C3	O4	124.464	C2	C3	H10	115.246
C3	C2	H8	106.922	C3	C2	H9	106.922
O4	C3	H10	120.290	H5	C1	H6	108.693
H5	C1	H7	108.693	H6	C1	H7	107.456
H8	C2	H9	105.349

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP4/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: MP4/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)