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	hartrees
Energy at 0K	-1234.909315
Energy at 298.15K
HF Energy	-1234.909315
Nuclear repulsion energy	905.094851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1288	1233	288.09
2	A'	1146	1098	138.24
3	A'	925	886	316.25
4	A'	884	847	304.22
5	A'	749	717	98.10
6	A'	663	636	0.10
7	A'	630	604	0.13
8	A'	583	558	68.25
9	A'	563	539	0.90
10	A'	520	499	12.01
11	A'	388	371	0.96
12	A'	337	323	0.08
13	A'	296	284	1.35
14	A'	290	278	0.83
15	A'	186	178	0.59
16	A"	1282	1228	277.57
17	A"	927	888	317.56
18	A"	561	538	0.61
19	A"	522	500	11.74
20	A"	445	426	0.01
21	A"	390	374	1.11
22	A"	304	291	0.28
23	A"	205	196	0.40
24	A"	6i	6i	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.157	-0.613	0.000
C2	-0.351	1.234	0.000
F3	-1.664	1.351	0.000
F4	0.155	1.802	1.077
F5	0.155	1.802	-1.077
F6	-1.369	-1.138	0.000
F7	0.155	-0.646	-1.617
F8	1.701	-0.121	0.000
F9	0.155	-0.646	1.617
F10	0.666	-2.136	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9161	2.6788	2.6447	2.6447	1.6142	1.6170	1.6202	1.6170	1.6053
C2	1.9161		1.3177	1.3187	1.3187	2.5816	2.5304	2.4594	2.5304	3.5201
F3	2.6788	1.3177		2.1612	2.1612	2.5071	3.1478	3.6729	3.1478	4.1937
F4	2.6447	1.3187	2.1612		2.1544	3.4827	3.6397	2.6927	2.5064	4.1145
F5	2.6447	1.3187	2.1612	2.1544		3.4827	2.5064	2.6927	3.6397	4.1145
F6	1.6142	2.5816	2.5071	3.4827	3.4827		2.2757	3.2342	2.2757	2.2663
F7	1.6170	2.5304	3.1478	3.6397	2.5064	2.2757		2.2976	3.2333	2.2574
F8	1.6202	2.4594	3.6729	2.6927	2.6927	3.2342	2.2976		2.2976	2.2650
F9	1.6170	2.5304	3.1478	2.5064	3.6397	2.2757	3.2333	2.2976		2.2574
F10	1.6053	3.5201	4.1937	4.1145	4.1145	2.2663	2.2574	2.2650	2.2574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.497	S1	C2	F4	108.265
S1	C2	F5	108.265	C2	S1	D6	93.591
C2	S1	D7	91.080	C2	S1	F8	87.716
C2	S1	F9	91.080	C2	S1	F10	176.927
F3	C2	F4	110.115	F3	C2	F5	110.115
F4	C2	F5	109.538	D6	S1	D7	89.544
D6	S1	F8	178.692	D6	S1	F9	89.544
D6	S1	F10	89.482	D7	S1	F8	90.431
D7	S1	F9	177.704	D7	S1	F10	88.942
F8	S1	F9	90.431	F8	S1	F10	89.211
F9	S1	F10	88.942

All results from a given calculation for SF₅CF₃ (Sulfur, pentafluoro(trifluoromethyl)-)

using model chemistry: B1B95/aug-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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Number	Element	Mulliken
1	S	2.472
2	C	1.153
3	F	-0.389
4	F	-0.381
5	F	-0.381
6	F	-0.510
7	F	-0.498
8	F	-0.497
9	F	-0.498
10	F	-0.472

	x	y	z	Total
	-0.373	0.957	0.000	1.027
CHELPG
AIM
ESP

	x	y	z
x	6.622	-0.174	0.000
y	-0.174	7.320	0.000
z	0.000	0.000	6.573

<r²>	329.072
(<r²>)^1/2	18.140

All results from a given calculation for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for SF₅CF₃ (Sulfur, pentafluoro(trifluoromethyl)-)