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	hartrees
Energy at 0K	-1232.473259
Energy at 298.15K	-1232.478620
HF Energy	-1230.743304
Nuclear repulsion energy	909.677813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1329	1238	283.54
2	A'	1208	1125	120.35
3	A'	948	883	348.50
4	A'	908	845	361.01
5	A'	766	713	80.11
6	A'	700	652	5.94
7	A'	647	603	0.11
8	A'	610	568	72.37
9	A'	582	542	2.85
10	A'	548	511	14.49
11	A'	416	388	1.93
12	A'	365	340	0.18
13	A'	329	306	0.68
14	A'	307	286	0.39
15	A'	213	198	0.78
16	A"	1323	1232	278.46
17	A"	948	883	348.06
18	A"	581	542	3.87
19	A"	548	510	13.37
20	A"	484	451	0.05
21	A"	417	389	2.32
22	A"	330	308	0.39
23	A"	228	213	0.66
24	A"	19	18	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.161	-0.612	0.000
C2	-0.350	1.221	0.000
F3	-1.666	1.325	0.000
F4	0.153	1.789	1.081
F5	0.153	1.789	-1.081
F6	-1.364	-1.123	0.000
F7	0.153	-0.631	-1.611
F8	1.699	-0.117	0.000
F9	0.153	-0.631	1.611
F10	0.664	-2.127	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9029	2.6627	2.6326	2.6326	1.6087	1.6114	1.6148	1.6114	1.5967
C2	1.9029		1.3197	1.3204	1.3204	2.5543	2.5057	2.4471	2.5057	3.4986
F3	2.6627	1.3197		2.1660	2.1660	2.4671	3.1193	3.6605	3.1193	4.1649
F4	2.6326	1.3204	2.1660		2.1614	3.4569	3.6195	2.6812	2.4770	4.0945
F5	2.6326	1.3204	2.1660	2.1614		3.4569	2.4770	2.6812	3.6195	4.0945
F6	1.6087	2.5543	2.4671	3.4569	3.4569		2.2672	3.2234	2.2672	2.2624
F7	1.6114	2.5057	3.1193	3.6195	2.4770	2.2672		2.2907	3.2225	2.2576
F8	1.6148	2.4471	3.6605	2.6812	2.6812	3.2234	2.2907		2.2907	2.2609
F9	1.6114	2.5057	3.1193	2.4770	3.6195	2.2672	3.2225	2.2907		2.2576
F10	1.5967	3.4986	4.1649	4.0945	4.0945	2.2624	2.2576	2.2609	2.2576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.111	S1	C2	F4	108.158
S1	C2	F5	108.158	C2	S1	D6	92.954
C2	S1	D7	90.571	C2	S1	F8	87.758
C2	S1	F9	90.571	C2	S1	F10	177.252
F3	C2	F4	110.250	F3	C2	F5	110.250
F4	C2	F5	109.860	D6	S1	D7	89.515
D6	S1	F8	179.288	D6	S1	F9	89.515
D6	S1	F10	89.794	D7	S1	F8	90.478
D7	S1	F9	178.538	D7	S1	F10	89.451
F8	S1	F9	90.478	F8	S1	F10	89.494
F9	S1	F10	89.451

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

using model chemistry: MP3=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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