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	hartrees
Energy at 0K	-1225.292909
Energy at 298.15K
HF Energy	-1224.130827
Nuclear repulsion energy	883.028067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1350	1309	175.99
2	A'	1131	1096	183.69
3	A'	962	933	205.56
4	A'	895	867	247.00
5	A'	710	688	41.69
6	A'	659	639	8.32
7	A'	656	636	0.13
8	A'	521	505	25.10
9	A'	518	502	102.57
10	A'	445	431	26.14
11	A'	336	325	2.42
12	A'	304	294	2.70
13	A'	293	284	1.93
14	A'	254	246	1.52
15	A'	175	170	1.31
16	A"	1348	1307	169.71
17	A"	964	934	205.69
18	A"	518	502	1.69
19	A"	447	433	26.06
20	A"	372	361	0.08
21	A"	332	322	3.83
22	A"	282	273	3.55
23	A"	185	180	1.01
24	A"	7i	7i	0.12

Atom	x (Å)	y (Å)	z (Å)
S1	0.162	-0.613	0.000
C2	-0.360	1.252	0.000
F3	-1.710	1.321	0.000
F4	0.155	1.821	1.112
F5	0.155	1.821	-1.112
F6	-1.416	-1.161	0.000
F7	0.155	-0.638	-1.673
F8	1.758	-0.091	0.000
F9	0.155	-0.638	1.673
F10	0.700	-2.181	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9369	2.6916	2.6758	2.6758	1.6708	1.6737	1.6783	1.6737	1.6578
C2	1.9369		1.3513	1.3508	1.3508	2.6341	2.5764	2.5079	2.5764	3.5933
F3	2.6916	1.3513		2.2276	2.2276	2.4995	3.1802	3.7438	3.1802	4.2511
F4	2.6758	1.3508	2.2276		2.2235	3.5491	3.7152	2.7315	2.5221	4.1894
F5	2.6758	1.3508	2.2276	2.2235		3.5491	2.5221	2.7315	3.7152	4.1894
F6	1.6708	2.6341	2.4995	3.5491	3.5491		2.3540	3.3490	2.3540	2.3488
F7	1.6737	2.5764	3.1802	3.7152	2.5221	2.3540		2.3808	3.3469	2.3409
F8	1.6783	2.5079	3.7438	2.7315	2.7315	3.3490	2.3808		2.3808	2.3424
F9	1.6737	2.5764	3.1802	2.5221	3.7152	2.3540	3.3469	2.3808		2.3409
F10	1.6578	3.5933	4.2511	4.1894	4.1894	2.3488	2.3409	2.3424	2.3409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	108.572	S1	C2	F4	107.615
S1	C2	F5	107.615	C2	S1	D6	93.503
C2	S1	D7	90.749	C2	S1	F8	87.541
C2	S1	F9	90.749	C2	S1	F10	176.735
F3	C2	F4	111.057	F3	C2	F5	111.057
F4	C2	F5	110.773	D6	S1	D7	89.473
D6	S1	F8	178.956	D6	S1	F9	89.473
D6	S1	F10	89.762	D7	S1	F8	90.514
D7	S1	F9	178.218	D7	S1	F10	89.280
F8	S1	F9	90.514	F8	S1	F10	89.194
F9	S1	F10	89.280

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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