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	hartrees
Energy at 0K	-1214.701704
Energy at 298.15K	-1214.704596
HF Energy	-1214.425742
Nuclear repulsion energy	850.733290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1387	1233	56.18
2	A'	1137	1011	74.27
3	A'	985	876	138.91
4	A'	886	787	196.85
5	A'	685	609	51.38
6	A'	628	558	0.00
7	A'	615	546	4.27
8	A'	490	436	0.91
9	A'	456	405	93.84
10	A'	394	350	19.31
11	A'	303	269	0.50
12	A'	238	211	1.04
13	A'	237	211	0.03
14	A'	230	204	0.55
15	A'	124	110	0.93
16	A"	1387	1233	55.86
17	A"	986	876	138.78
18	A"	491	436	0.90
19	A"	394	350	19.26
20	A"	331	294	0.00
21	A"	303	269	0.48
22	A"	237	211	1.09
23	A"	122	109	0.93
24	A"	2	1	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.165	-0.655	0.000
C2	-0.344	1.341	0.000
F3	-1.722	1.467	0.000
F4	0.177	1.945	1.131
F5	0.177	1.945	-1.131
F6	-1.485	-1.129	0.000
F7	0.177	-0.694	-1.717
F8	1.837	-0.260	0.000
F9	0.177	-0.694	1.717
F10	0.598	-2.310	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		2.0603	2.8403	2.8362	2.8362	1.7170	1.7173	1.7175	1.7173	1.7102
C2	2.0603		1.3839	1.3841	1.3841	2.7210	2.7128	2.7053	2.7128	3.7705
F3	2.8403	1.3839		2.2614	2.2614	2.6070	3.3501	3.9558	3.3501	4.4328
F4	2.8362	1.3841	2.2614		2.2621	3.6734	3.8828	2.9831	2.7036	4.4232
F5	2.8362	1.3841	2.2614	2.2621		3.6734	2.7036	2.9831	3.8828	4.4232
F6	1.7170	2.7210	2.6070	3.6734	3.6734		2.4287	3.4336	2.4287	2.3947
F7	1.7173	2.7128	3.3501	3.8828	2.7036	2.4287		2.4271	3.4336	2.3951
F8	1.7175	2.7053	3.9558	2.9831	2.9831	3.4336	2.4271		2.4271	2.3949
F9	1.7173	2.7128	3.3501	2.7036	3.8828	2.4287	3.4336	2.4271		2.3951
F10	1.7102	3.7705	4.4328	4.4232	4.4232	2.3947	2.3951	2.3949	2.3951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.537	S1	C2	F4	109.280
S1	C2	F5	109.280	C2	S1	D6	91.705
C2	S1	D7	91.340	C2	S1	F8	91.003
C2	S1	F9	91.340	C2	S1	F10	179.643
F3	C2	F4	109.564	F3	C2	F5	109.564
F4	C2	F5	109.603	D6	S1	D7	90.014
D6	S1	F8	177.292	D6	S1	F9	90.014
D6	S1	F10	88.651	D7	S1	F8	89.923
D7	S1	F9	177.317	D7	S1	F10	88.659
F8	S1	F9	89.923	F8	S1	F10	88.641
F9	S1	F10	88.659

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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