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	hartrees
Energy at 0K	-1232.547957
Energy at 298.15K	-1232.553374
HF Energy	-1230.747528
Nuclear repulsion energy	906.371482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1351	1292	296.10
2	A'	1214	1162	138.41
3	A'	974	931	324.66
4	A'	927	887	362.28
5	A'	775	741	70.41
6	A'	701	671	0.59
7	A'	665	636	0.07
8	A'	611	585	76.47
9	A'	590	564	1.06
10	A'	547	524	17.92
11	A'	414	396	1.89
12	A'	366	350	0.23
13	A'	332	318	0.77
14	A'	311	298	0.51
15	A'	216	207	1.02
16	A"	1345	1287	289.84
17	A"	974	931	324.30
18	A"	587	562	1.30
19	A"	548	524	17.34
20	A"	474	453	0.04
21	A"	415	397	2.23
22	A"	330	316	0.64
23	A"	230	220	0.82
24	A"	11	10	0.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.159	-0.610	0.000
C2	-0.346	1.220	0.000
F3	-1.660	1.337	0.000
F4	0.154	1.798	1.077
F5	0.154	1.798	-1.077
F6	-1.372	-1.124	0.000
F7	0.154	-0.637	-1.617
F8	1.706	-0.127	0.000
F9	0.154	-0.637	1.617
F10	0.657	-2.137	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8991	2.6646	2.6382	2.6382	1.6151	1.6175	1.6205	1.6175	1.6055
C2	1.8991		1.3193	1.3203	1.3203	2.5594	2.5130	2.4549	2.5130	3.5036
F3	2.6646	1.3193		2.1596	2.1596	2.4777	3.1307	3.6706	3.1307	4.1753
F4	2.6382	1.3203	2.1596		2.1537	3.4682	3.6314	2.6973	2.4942	4.1102
F5	2.6382	1.3203	2.1596	2.1537		3.4682	2.4942	2.6973	3.6314	4.1102
F6	1.6151	2.5594	2.4777	3.4682	3.4682		2.2764	3.2354	2.2764	2.2678
F7	1.6175	2.5130	3.1307	3.6314	2.4942	2.2764		2.2986	3.2346	2.2623
F8	1.6205	2.4549	3.6706	2.6973	2.6973	3.2354	2.2986		2.2986	2.2664
F9	1.6175	2.5130	3.1307	2.4942	3.6314	2.2764	3.2346	2.2986		2.2623
F10	1.6055	3.5036	4.1753	4.1102	4.1102	2.2678	2.2623	2.2664	2.2623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.475	S1	C2	F4	108.728
S1	C2	F5	108.728	C2	S1	D6	93.131
C2	S1	D7	90.858	C2	S1	F8	88.081
C2	S1	F9	90.858	C2	S1	F10	177.345
F3	C2	F4	109.794	F3	C2	F5	109.794
F4	C2	F5	109.293	D6	S1	D7	89.531
D6	S1	F8	178.788	D6	S1	F9	89.531
D6	S1	F10	89.523	D7	S1	F8	90.452
D7	S1	F9	178.087	D7	S1	F10	89.163
F8	S1	F9	90.452	F8	S1	F10	89.264
F9	S1	F10	89.163

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

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

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