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	hartrees
Energy at 0K	-1217.952557
Energy at 298.15K
HF Energy	-1217.952557
Nuclear repulsion energy	837.924164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1341	1187	83.07
2	A'	1087	962	109.84
3	A'	943	834	144.38
4	A'	843	746	160.64
5	A'	667	590	68.90
6	A'	610	540	1.56
7	A'	590	523	0.00
8	A'	478	423	0.78
9	A'	433	383	69.82
10	A'	375	332	11.79
11	A'	283	250	0.42
12	A'	221	196	0.23
13	A'	220	195	0.37
14	A'	206	182	1.23
15	A'	112	99	0.45
16	A"	1340	1186	82.78
17	A"	942	834	144.29
18	A"	478	423	0.76
19	A"	376	332	11.73
20	A"	315	279	0.00
21	A"	283	251	0.39
22	A"	221	195	0.63
23	A"	112	99	0.44
24	A"	5i	5i	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.166	-0.672	0.000
C2	-0.351	1.393	0.000
F3	-1.731	1.513	0.000
F4	0.178	1.983	1.136
F5	0.178	1.983	-1.136
F6	-1.508	-1.151	0.000
F7	0.178	-0.715	-1.741
F8	1.864	-0.280	0.000
F9	0.178	-0.715	1.741
F10	0.600	-2.352	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		2.1287	2.8938	2.8879	2.8879	1.7413	1.7419	1.7422	1.7419	1.7355
C2	2.1287		1.3851	1.3853	1.3853	2.7943	2.7853	2.7763	2.7853	3.8642
F3	2.8938	1.3851		2.2711	2.2711	2.6730	3.4124	4.0177	3.4124	4.5138
F4	2.8879	1.3853	2.2711		2.2716	3.7357	3.9447	3.0423	2.7659	4.5018
F5	2.8879	1.3853	2.2711	2.2716		3.7357	2.7659	3.0423	3.9447	4.5018
F6	1.7413	2.7943	2.6730	3.7357	3.7357		2.4626	3.4823	2.4626	2.4260
F7	1.7419	2.7853	3.4124	3.9447	2.7659	2.4626		2.4622	3.4825	2.4267
F8	1.7422	2.7763	4.0177	3.0423	3.0423	3.4823	2.4622		2.4622	2.4273
F9	1.7419	2.7853	3.4124	2.7659	3.9447	2.4626	3.4825	2.4622		2.4267
F10	1.7355	3.8642	4.5138	4.5018	4.5018	2.4260	2.4267	2.4273	2.4267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.044	S1	C2	F4	108.685
S1	C2	F5	108.685	C2	S1	D6	91.889
C2	S1	D7	91.488	C2	S1	F8	91.090
C2	S1	F9	91.488	C2	S1	F10	179.615
F3	C2	F4	110.122	F3	C2	F5	110.122
F4	C2	F5	110.144	D6	S1	D7	89.985
D6	S1	F8	177.022	D6	S1	F9	89.985
D6	S1	F10	88.496	D7	S1	F8	89.938
D7	S1	F9	177.024	D7	S1	F10	88.512
F8	S1	F9	89.938	F8	S1	F10	88.526
F9	S1	F10	88.512

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

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	S	0.911
2	C	0.189
3	F	-0.067
4	F	-0.067
5	F	-0.067
6	F	-0.181
7	F	-0.181
8	F	-0.182
9	F	-0.181
10	F	-0.174

	x	y	z	Total
	-0.327	1.200	0.000	1.244
CHELPG
AIM
ESP

	x	y	z
x	4.331	-0.480	0.000
y	-0.480	6.183	0.000
z	0.000	0.000	4.214

<r²>	376.081
(<r²>)^1/2	19.393

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

using model chemistry: B3PW91/STO-3G

States and conformations

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