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	hartrees
Energy at 0K	-911.057944
Energy at 298.15K
HF Energy	-909.161198
Nuclear repulsion energy	796.625891

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.591
C2	0.000	1.305	-0.235
C3	0.000	-1.305	-0.235
F4	1.100	0.000	1.371
F5	-1.100	0.000	1.371
F6	0.000	2.344	0.601
F7	0.000	-2.344	0.601
F8	1.086	1.368	-1.006
F9	-1.086	1.368	-1.006
F10	-1.086	-1.368	-1.006
F11	1.086	-1.368	-1.006

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5437	1.5437	1.3488	1.3488	2.3439	2.3439	2.3668	2.3668	2.3668	2.3668
C2	1.5437		2.6090	2.3430	2.3430	1.3334	3.7427	1.3339	1.3339	2.9865	2.9865
C3	1.5437	2.6090		2.3430	2.3430	3.7427	1.3334	2.9865	2.9865	1.3339	1.3339
F4	1.3488	2.3430	2.3430		2.2006	2.7014	2.7014	2.7426	3.5076	3.5076	2.7426
F5	1.3488	2.3430	2.3430	2.2006		2.7014	2.7014	3.5076	2.7426	2.7426	3.5076
F6	2.3439	1.3334	3.7427	2.7014	2.7014		4.6877	2.1710	2.1710	4.1883	4.1883
F7	2.3439	3.7427	1.3334	2.7014	2.7014	4.6877		4.1883	4.1883	2.1710	2.1710
F8	2.3668	1.3339	2.9865	2.7426	3.5076	2.1710	4.1883		2.1727	3.4942	2.7366
F9	2.3668	1.3339	2.9865	3.5076	2.7426	2.1710	4.1883	2.1727		2.7366	3.4942
F10	2.3668	2.9865	1.3339	3.5076	2.7426	4.1883	2.1710	3.4942	2.7366		2.1727
F11	2.3668	2.9865	1.3339	2.7426	3.5076	4.1883	2.1710	2.7366	3.4942	2.1727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.892	C1	C2	F8	110.463
C1	C2	F9	110.463	C1	C3	F7	108.892
C1	C3	F10	110.463	C1	C3	F11	110.463
C2	C1	C3	115.360	C2	C1	F4	108.013
C2	C1	F5	108.013	C3	C1	F4	108.013
C3	C1	F5	108.013	F4	C1	F5	109.325
F6	C2	F8	108.966	F6	C2	F9	108.966
F7	C3	F10	108.966	F7	C3	F11	108.966
F8	C2	F9	109.058	F10	C3	F11	109.058

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: QCISD/cc-pVDZ

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 C3F8 (perfluoropropane)

using model chemistry: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)