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	hartrees
Energy at 0K	-118.890500
Energy at 298.15K
HF Energy	-118.307822
Nuclear repulsion energy	82.716927

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.590
C2	0.000	1.267	-0.260
C3	0.000	-1.267	-0.260
H4	0.874	0.000	1.244
H5	-0.874	0.000	1.244
H6	0.000	2.165	0.357
H7	0.000	-2.165	0.357
H8	0.880	1.303	-0.904
H9	-0.880	1.303	-0.904
H10	-0.880	-1.303	-0.904
H11	0.880	-1.303	-0.904

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5259	1.5259	1.0919	1.0919	2.1777	2.1777	2.1690	2.1690	2.1690	2.1690
C2	1.5259		2.5341	2.1525	2.1525	1.0899	3.4874	1.0912	1.0912	2.7919	2.7919
C3	1.5259	2.5341		2.1525	2.1525	3.4874	1.0899	2.7919	2.7919	1.0912	1.0912
H4	1.0919	2.1525	2.1525		1.7480	2.4979	2.4979	2.5125	3.0645	3.0645	2.5125
H5	1.0919	2.1525	2.1525	1.7480		2.4979	2.4979	3.0645	2.5125	2.5125	3.0645
H6	2.1777	1.0899	3.4874	2.4979	2.4979		4.3305	1.7631	1.7631	3.7940	3.7940
H7	2.1777	3.4874	1.0899	2.4979	2.4979	4.3305		3.7940	3.7940	1.7631	1.7631
H8	2.1690	1.0912	2.7919	2.5125	3.0645	1.7631	3.7940		1.7610	3.1452	2.6060
H9	2.1690	1.0912	2.7919	3.0645	2.5125	1.7631	3.7940	1.7610		2.6060	3.1452
H10	2.1690	2.7919	1.0912	3.0645	2.5125	3.7940	1.7631	3.1452	2.6060		1.7610
H11	2.1690	2.7919	1.0912	2.5125	3.0645	3.7940	1.7631	2.6060	3.1452	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.633	C1	C2	H8	110.854
C1	C2	H9	110.854	C1	C3	H7	111.633
C1	C3	H10	110.854	C1	C3	H11	110.854
C2	C1	C3	112.275	C2	C1	H4	109.511
C2	C1	H5	109.511	C3	C1	H4	109.511
C3	C1	H5	109.511	H4	C1	H5	106.348
H6	C2	H8	107.874	H6	C2	H9	107.874
H7	C3	H10	107.874	H7	C3	H11	107.874
H8	C2	H9	107.590	H10	C3	H11	107.590

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: CCD/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 C3H8 (Propane)

using model chemistry: CCD/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)