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	hartrees
Energy at 0K	-1214.699738
Energy at 298.15K	-1214.702625
HF Energy	-1214.425574
Nuclear repulsion energy	850.543995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1387	1209	56.29
2	A'	1137	991	74.91
3	A'	985	858	138.71
4	A'	885	771	196.36
5	A'	685	597	51.82
6	A'	627	547	0.00
7	A'	614	536	4.23
8	A'	490	428	0.93
9	A'	456	397	93.66
10	A'	394	343	19.22
11	A'	302	264	0.50
12	A'	238	207	1.06
13	A'	237	207	0.02
14	A'	229	200	0.56
15	A'	123	108	0.93
16	A"	1387	1209	55.97
17	A"	985	858	138.59
18	A"	491	428	0.91
19	A"	394	343	19.18
20	A"	330	288	0.00
21	A"	302	264	0.47
22	A"	237	207	1.09
23	A"	122	106	0.92
24	A"	2	1	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.165	-0.656	0.000
C2	-0.344	1.342	0.000
F3	-1.722	1.468	0.000
F4	0.177	1.946	1.131
F5	0.177	1.946	-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		2.0612	2.8409	2.8369	2.8369	1.7174	1.7176	1.7179	1.7176	1.7106
C2	2.0612		1.3839	1.3841	1.3841	2.7220	2.7139	2.7064	2.7139	3.7718
F3	2.8409	1.3839		2.2615	2.2615	2.6078	3.3509	3.9567	3.3509	4.4338
F4	2.8369	1.3841	2.2615		2.2622	3.6743	3.8838	2.9841	2.7045	4.4243
F5	2.8369	1.3841	2.2615	2.2622		3.6743	2.7045	2.9841	3.8838	4.4243
F6	1.7174	2.7220	2.6078	3.6743	3.6743		2.4293	3.4344	2.4293	2.3952
F7	1.7176	2.7139	3.3509	3.8838	2.7045	2.4293		2.4277	3.4343	2.3955
F8	1.7179	2.7064	3.9567	2.9841	2.9841	3.4344	2.4277		2.4277	2.3953
F9	1.7176	2.7139	3.3509	2.7045	3.8838	2.4293	3.4343	2.4277		2.3955
F10	1.7106	3.7718	4.4338	4.4243	4.4243	2.3952	2.3955	2.3953	2.3955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.526	S1	C2	F4	109.272
S1	C2	F5	109.272	C2	S1	D6	91.707
C2	S1	D7	91.344	C2	S1	F8	91.009
C2	S1	F9	91.344	C2	S1	F10	179.645
F3	C2	F4	109.572	F3	C2	F5	109.572
F4	C2	F5	109.611	D6	S1	D7	90.014
D6	S1	F8	177.285	D6	S1	F9	90.014
D6	S1	F10	88.648	D7	S1	F8	89.922
D7	S1	F9	177.310	D7	S1	F10	88.656
F8	S1	F9	89.922	F8	S1	F10	88.637
F9	S1	F10	88.656

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

using model chemistry: MP2/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/STO-3G

States and conformations

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