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	hartrees
Energy at 0K	-192.812139
Energy at 298.15K
HF Energy	-192.025806
Nuclear repulsion energy	118.615836

Atom	x (Å)	y (Å)	z (Å)
C1	1.449	0.452	0.000
C2	0.000	0.916	0.000
C3	-0.998	-0.213	0.000
O4	-0.705	-1.387	0.000
H5	2.125	1.307	0.000
H6	1.660	-0.157	0.879
H7	1.660	-0.157	-0.879
H8	-0.225	1.541	0.871
H9	-0.225	1.541	-0.871
H10	-2.060	0.094	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5215	2.5354	2.8321	1.0901	1.0898	1.0898	2.1790	2.1790	3.5270
C2	1.5215		1.5067	2.4079	2.1603	2.1629	2.1629	1.0956	1.0956	2.2175
C3	2.5354	1.5067		1.2091	3.4728	2.7993	2.7993	2.1055	2.1055	1.1060
O4	2.8321	2.4079	1.2091		3.9071	2.8063	2.8063	3.0918	3.0918	2.0072
H5	1.0901	2.1603	3.4728	3.9071		1.7704	1.7704	2.5169	2.5169	4.3566
H6	1.0898	2.1629	2.7993	2.8063	1.7704		1.7576	2.5371	3.0820	3.8301
H7	1.0898	2.1629	2.7993	2.8063	1.7704	1.7576		3.0820	2.5371	3.8301
H8	2.1790	1.0956	2.1055	3.0918	2.5169	2.5371	3.0820		1.7421	2.4933
H9	2.1790	1.0956	2.1055	3.0918	2.5169	3.0820	2.5371	1.7421		2.4933
H10	3.5270	2.2175	1.1060	2.0072	4.3566	3.8301	3.8301	2.4933	2.4933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.710	C1	C2	H8	111.703
C1	C2	H9	111.703	C2	C1	H5	110.540
C2	C1	H6	110.759	C2	C1	H7	110.759
C2	C3	O4	124.546	C2	C3	H10	115.295
C3	C2	H8	106.949	C3	C2	H9	106.949
O4	C3	H10	120.159	H5	C1	H6	108.604
H5	C1	H7	108.604	H6	C1	H7	107.478
H8	C2	H9	105.318

All results from a given calculation for CH₃CH₂CHO (Propanal)

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

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)