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	hartrees
Energy at 0K	-1225.273752
Energy at 298.15K
HF Energy	-1224.132728
Nuclear repulsion energy	885.157328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1366	1328	178.60
2	A'	1149	1117	180.11
3	A'	977	950	210.77
4	A'	905	880	257.49
5	A'	719	699	41.21
6	A'	672	653	6.71
7	A'	666	647	0.09
8	A'	527	513	64.03
9	A'	525	511	67.41
10	A'	452	439	27.72
11	A'	341	331	2.51
12	A'	308	300	2.69
13	A'	297	289	1.54
14	A'	258	251	1.52
15	A'	178	174	1.38
16	A"	1363	1325	172.39
17	A"	978	951	210.68
18	A"	524	509	1.62
19	A"	453	441	27.63
20	A"	378	368	0.09
21	A"	338	328	3.97
22	A"	286	278	3.55
23	A"	189	184	1.07
24	A"	7i	7i	0.12

Atom	x (Å)	y (Å)	z (Å)
S1	0.162	-0.612	0.000
C2	-0.359	1.250	0.000
F3	-1.705	1.321	0.000
F4	0.155	1.818	1.109
F5	0.155	1.818	-1.109
F6	-1.412	-1.158	0.000
F7	0.155	-0.637	-1.669
F8	1.753	-0.093	0.000
F9	0.155	-0.637	1.669
F10	0.697	-2.177	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9333	2.6875	2.6705	2.6705	1.6661	1.6689	1.6734	1.6689	1.6541
C2	1.9333		1.3478	1.3475	1.3475	2.6277	2.5706	2.5029	2.5706	3.5859
F3	2.6875	1.3478		2.2215	2.2215	2.4961	3.1743	3.7360	3.1743	4.2435
F4	2.6705	1.3475	2.2215		2.2172	3.5408	3.7065	2.7265	2.5177	4.1810
F5	2.6705	1.3475	2.2215	2.2172		3.5408	2.5177	2.7265	3.7065	4.1810
F6	1.6661	2.6277	2.4961	3.5408	3.5408		2.3473	3.3393	2.3473	2.3425
F7	1.6689	2.5706	3.1743	3.7065	2.5177	2.3473		2.3739	3.3374	2.3347
F8	1.6734	2.5029	3.7360	2.7265	2.7265	3.3393	2.3739		2.3739	2.3363
F9	1.6689	2.5706	3.1743	2.5177	3.7065	2.3473	3.3374	2.3739		2.3347
F10	1.6541	3.5859	4.2435	4.1810	4.1810	2.3425	2.3347	2.3363	2.3347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	108.675	S1	C2	F4	107.636
S1	C2	F5	107.636	C2	S1	D6	93.483
C2	S1	D7	90.758	C2	S1	F8	87.579
C2	S1	F9	90.758	C2	S1	F10	176.773
F3	C2	F4	111.018	F3	C2	F5	111.018
F4	C2	F5	110.714	D6	S1	D7	89.471
D6	S1	F8	178.938	D6	S1	F9	89.471
D6	S1	F10	89.744	D7	S1	F8	90.515
D7	S1	F9	178.202	D7	S1	F10	89.271
F8	S1	F9	90.515	F8	S1	F10	89.194
F9	S1	F10	89.271

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

using model chemistry: CCD/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: CCD/3-21G

States and conformations

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