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	hartrees
Energy at 0K	-1233.060958
Energy at 298.15K	-1233.066487
HF Energy	-1230.807309
Nuclear repulsion energy	923.533040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1331	1251	250.29
2	A'	1230	1156	95.25
3	A'	933	877	275.64
4	A'	926	870	305.85
5	A'	777	730	65.91
6	A'	701	659	6.92
7	A'	644	605	0.29
8	A'	624	587	51.00
9	A'	599	563	2.02
10	A'	563	529	8.40
11	A'	428	402	1.52
12	A'	376	353	0.09
13	A'	344	323	0.47
14	A'	316	297	0.28
15	A'	223	209	0.63
16	A"	1324	1244	242.18
17	A"	933	877	275.99
18	A"	599	563	2.71
19	A"	563	529	7.65
20	A"	496	467	0.02
21	A"	429	403	1.74
22	A"	341	321	0.27
23	A"	237	222	0.49
24	A"	19	18	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.160	-0.609	0.000
C2	-0.343	1.192	0.000
F3	-1.650	1.310	0.000
F4	0.152	1.774	1.069
F5	0.152	1.774	-1.069
F6	-1.332	-1.111	0.000
F7	0.152	-0.627	-1.577
F8	1.663	-0.117	0.000
F9	0.152	-0.627	1.577
F10	0.656	-2.089	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8693	2.6380	2.6113	2.6113	1.5741	1.5774	1.5814	1.5774	1.5610
C2	1.8693		1.3125	1.3140	1.3140	2.5058	2.4576	2.3952	2.4576	3.4292
F3	2.6380	1.3125		2.1460	2.1460	2.4419	3.0803	3.6076	3.0803	4.1076
F4	2.6113	1.3140	2.1460		2.1378	3.4155	3.5729	2.6460	2.4539	4.0393
F5	2.6113	1.3140	2.1460	2.1378		3.4155	2.4539	2.6460	3.5729	4.0393
F6	1.5741	2.5058	2.4419	3.4155	3.4155		2.2190	3.1555	2.2190	2.2157
F7	1.5774	2.4576	3.0803	3.5729	2.4539	2.2190		2.2429	3.1546	2.2088
F8	1.5814	2.3952	3.6076	2.6460	2.6460	3.1555	2.2429		2.2429	2.2137
F9	1.5774	2.4576	3.0803	2.4539	3.5729	2.2190	3.1546	2.2429		2.2088
F10	1.5610	3.4292	4.1076	4.0393	4.0393	2.2157	2.2088	2.2137	2.2088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.795	S1	C2	F4	108.985
S1	C2	F5	108.985	C2	S1	D6	92.989
C2	S1	D7	90.557	C2	S1	F8	87.497
C2	S1	F9	90.557	C2	S1	F10	177.068
F3	C2	F4	109.582	F3	C2	F5	109.582
F4	C2	F5	108.879	D6	S1	D7	89.517
D6	S1	F8	179.514	D6	S1	F9	89.517
D6	S1	F10	89.944	D7	S1	F8	90.479
D7	S1	F9	178.562	D7	S1	F10	89.467
F8	S1	F9	90.479	F8	S1	F10	89.571
F9	S1	F10	89.467

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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: MP2=FULL/6-31G(2df,p)

States and conformations

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