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	hartrees
Energy at 0K	-1231.460921
Energy at 298.15K	-1231.464546
HF Energy	-1230.230152
Nuclear repulsion energy	850.733581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1271	1225	171.24
2	A'	1029	991	269.70
3	A'	855	824	197.19
4	A'	786	757	145.82
5	A'	679	654	101.92
6	A'	583	562	4.42
7	A'	570	549	0.05
8	A'	496	478	3.05
9	A'	457	441	89.34
10	A'	387	373	19.05
11	A'	304	293	0.39
12	A'	273	263	4.31
13	A'	265	256	5.88
14	A'	225	216	1.23
15	A'	157	151	0.83
16	A"	1268	1222	166.22
17	A"	856	825	196.90
18	A"	493	475	2.92
19	A"	389	375	18.86
20	A"	323	311	0.11
21	A"	298	287	1.00
22	A"	261	251	4.51
23	A"	168	162	0.50
24	A"	9	9	0.10

Atom	x (Å)	y (Å)	z (Å)
S1	0.164	-0.629	0.000
C2	-0.374	1.315	0.000
F3	-1.739	1.391	0.000
F4	0.155	1.883	1.126
F5	0.155	1.883	-1.126
F6	-1.485	-1.215	0.000
F7	0.155	-0.668	-1.751
F8	1.834	-0.091	0.000
F9	0.155	-0.668	1.751
F10	0.729	-2.274	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		2.0169	2.7749	2.7526	2.7526	1.7494	1.7515	1.7551	1.7515	1.7397
C2	2.0169		1.3673	1.3672	1.3672	2.7630	2.6977	2.6177	2.6977	3.7549
F3	2.7749	1.3673		2.2573	2.2573	2.6181	3.3002	3.8684	3.3002	4.4186
F4	2.7526	1.3672	2.2573		2.2517	3.6811	3.8449	2.8257	2.6263	4.3450
F5	2.7526	1.3672	2.2573	2.2517		3.6811	2.6263	2.8257	3.8449	4.3450
F6	1.7494	2.7630	2.6181	3.6811	3.6811		2.4602	3.5042	2.4602	2.4541
F7	1.7515	2.6977	3.3002	3.8449	2.6263	2.4602		2.4941	3.5020	2.4446
F8	1.7551	2.6177	3.8684	2.8257	2.8257	3.5042	2.4941		2.4941	2.4473
F9	1.7515	2.6977	3.3002	2.6263	3.8449	2.4602	3.5020	2.4941		2.4446
F10	1.7397	3.7549	4.4186	4.3450	4.3450	2.4541	2.4446	2.4473	2.4446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	108.638	S1	C2	F4	107.296
S1	C2	F5	107.296	C2	S1	D6	94.110
C2	S1	D7	91.152	C2	S1	F8	87.604
C2	S1	F9	91.152	C2	S1	F10	176.498
F3	C2	F4	111.275	F3	C2	F5	111.275
F4	C2	F5	110.869	D6	S1	D7	89.293
D6	S1	F8	178.286	D6	S1	F9	89.293
D6	S1	F10	89.391	D7	S1	F8	90.674
D7	S1	F9	177.377	D7	S1	F10	88.888
F8	S1	F9	90.674	F8	S1	F10	88.894
F9	S1	F10	88.888

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

using model chemistry: QCISD/6-31G

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/6-31G

States and conformations

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