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	hartrees
Energy at 0K	-1225.074980
Energy at 298.15K
HF Energy	-1224.138504
Nuclear repulsion energy	894.970453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1428	1330	213.02
2	A'	1204	1122	184.10
3	A'	1032	961	250.58
4	A'	967	901	314.47
5	A'	755	703	46.02
6	A'	719	670	4.67
7	A'	706	658	0.13
8	A'	560	522	154.73
9	A'	549	511	2.97
10	A'	482	449	33.12
11	A'	363	338	3.26
12	A'	328	306	2.89
13	A'	317	295	2.17
14	A'	277	258	1.73
15	A'	190	177	1.69
16	A"	1425	1327	206.22
17	A"	1033	963	250.55
18	A"	546	509	1.21
19	A"	483	450	33.05
20	A"	402	374	0.10
21	A"	360	336	4.93
22	A"	303	282	3.83
23	A"	202	188	1.30
24	A"	7i	6i	0.13

Atom	x (Å)	y (Å)	z (Å)
S1	0.160	-0.604	0.000
C2	-0.356	1.237	0.000
F3	-1.688	1.311	0.000
F4	0.154	1.800	1.097
F5	0.154	1.800	-1.097
F6	-1.395	-1.146	0.000
F7	0.154	-0.633	-1.649
F8	1.734	-0.098	0.000
F9	0.154	-0.633	1.649
F10	0.686	-2.151	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9114	2.6615	2.6424	2.6424	1.6463	1.6492	1.6536	1.6492	1.6336
C2	1.9114		1.3346	1.3345	1.3345	2.5993	2.5447	2.4796	2.5447	3.5437
F3	2.6615	1.3346		2.1991	2.1991	2.4749	3.1456	3.7011	3.1456	4.1978
F4	2.6424	1.3345	2.1991		2.1946	3.5043	3.6691	2.7023	2.4949	4.1343
F5	2.6424	1.3345	2.1991	2.1946		3.5043	2.4949	2.7023	3.6691	4.1343
F6	1.6463	2.5993	2.4749	3.5043	3.5043		2.3197	3.2997	2.3197	2.3106
F7	1.6492	2.5447	3.1456	3.6691	2.4949	2.3197		2.3456	3.2979	2.3031
F8	1.6536	2.4796	3.7011	2.7023	2.7023	3.2997	2.3456		2.3456	2.3047
F9	1.6492	2.5447	3.1456	2.4949	3.6691	2.3197	3.2979	2.3456		2.3031
F10	1.6336	3.5437	4.1978	4.1343	4.1343	2.3106	2.3031	2.3047	2.3031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	108.858	S1	C2	F4	107.662
S1	C2	F5	107.662	C2	S1	D6	93.576
C2	S1	D7	90.927	C2	S1	F8	87.827
C2	S1	F9	90.927	C2	S1	F10	176.854
F3	C2	F4	110.954	F3	C2	F5	110.954
F4	C2	F5	110.619	D6	S1	D7	89.478
D6	S1	F8	178.597	D6	S1	F9	89.478
D6	S1	F10	89.570	D7	S1	F8	90.500
D7	S1	F9	177.926	D7	S1	F10	89.100
F8	S1	F9	90.500	F8	S1	F10	89.027
F9	S1	F10	89.100

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

using model chemistry: CID/3-21G

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 SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-)

using model chemistry: CID/3-21G

States and conformations

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