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	hartrees
Energy at 0K	-1232.374901
Energy at 298.15K	-1232.380270
HF Energy	-1230.718915
Nuclear repulsion energy	911.791218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1361	1278	268.51
2	A'	1246	1170	115.39
3	A'	981	921	305.87
4	A'	931	874	338.93
5	A'	775	727	66.13
6	A'	710	667	1.53
7	A'	669	628	0.06
8	A'	611	574	75.12
9	A'	583	547	1.04
10	A'	544	510	15.76
11	A'	413	388	2.24
12	A'	369	346	0.35
13	A'	340	320	0.73
14	A'	310	291	0.41
15	A'	216	203	0.89
16	A"	1355	1272	261.96
17	A"	981	921	305.50
18	A"	581	545	1.54
19	A"	544	511	14.88
20	A"	474	444	0.05
21	A"	414	389	2.77
22	A"	332	312	0.62
23	A"	232	218	0.70
24	A"	15	14	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.159	-0.606	0.000
C2	-0.346	1.205	0.000
F3	-1.664	1.327	0.000
F4	0.154	1.789	1.078
F5	0.154	1.789	-1.078
F6	-1.356	-1.122	0.000
F7	0.154	-0.635	-1.603
F8	1.691	-0.122	0.000
F9	0.154	-0.635	1.603
F10	0.661	-2.118	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8808	2.6576	2.6272	2.6272	1.6008	1.6034	1.6063	1.6034	1.5924
C2	1.8808		1.3235	1.3245	1.3245	2.5369	2.4911	2.4314	2.4911	3.4722
F3	2.6576	1.3235		2.1637	2.1637	2.4684	3.1183	3.6546	3.1183	4.1559
F4	2.6272	1.3245	2.1637		2.1569	3.4524	3.6147	2.6795	2.4801	4.0848
F5	2.6272	1.3245	2.1637	2.1569		3.4524	2.4801	2.6795	3.6147	4.0848
F6	1.6008	2.5369	2.4684	3.4524	3.4524		2.2557	3.2069	2.2557	2.2493
F7	1.6034	2.4911	3.1183	3.6147	2.4801	2.2557		2.2791	3.2062	2.2420
F8	1.6063	2.4314	3.6546	2.6795	2.6795	3.2069	2.2791		2.2791	2.2458
F9	1.6034	2.4911	3.1183	2.4801	3.6147	2.2557	3.2062	2.2791		2.2420
F10	1.5924	3.4722	4.1559	4.0848	4.0848	2.2493	2.2420	2.2458	2.2420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.873	S1	C2	F4	108.862
S1	C2	F5	108.862	C2	S1	D6	93.200
C2	S1	D7	90.923	C2	S1	F8	88.050
C2	S1	F9	90.923	C2	S1	F10	177.238
F3	C2	F4	109.594	F3	C2	F5	109.594
F4	C2	F5	109.024	D6	S1	D7	89.495
D6	S1	F8	178.749	D6	S1	F9	89.495
D6	S1	F10	89.561	D7	S1	F8	90.485
D7	S1	F9	177.943	D7	S1	F10	89.100
F8	S1	F9	90.485	F8	S1	F10	89.188
F9	S1	F10	89.100

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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