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	hartrees
Energy at 0K	-1232.580394
Energy at 298.15K	-1232.585643
HF Energy	-1230.744051
Nuclear repulsion energy	902.538568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1315	1250	304.02
2	A'	1182	1124	151.90
3	A'	939	893	318.36
4	A'	904	859	345.66
5	A'	762	724	79.65
6	A'	674	640	0.04
7	A'	642	610	0.08
8	A'	598	568	66.16
9	A'	580	551	0.72
10	A'	535	508	14.91
11	A'	403	383	1.67
12	A'	358	340	0.28
13	A'	326	309	1.38
14	A'	303	288	0.55
15	A'	212	201	0.86
16	A"	1311	1246	297.44
17	A"	939	893	318.37
18	A"	578	549	0.46
19	A"	535	509	14.67
20	A"	462	439	0.03
21	A"	405	385	1.98
22	A"	324	308	0.69
23	A"	226	215	0.66
24	A"	10	9	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.159	-0.611	0.000
C2	-0.348	1.225	0.000
F3	-1.665	1.336	0.000
F4	0.154	1.801	1.080
F5	0.154	1.801	-1.080
F6	-1.381	-1.129	0.000
F7	0.154	-0.637	-1.628
F8	1.716	-0.122	0.000
F9	0.154	-0.637	1.628
F10	0.662	-2.144	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9041	2.6686	2.6430	2.6430	1.6254	1.6279	1.6313	1.6279	1.6131
C2	1.9041		1.3227	1.3234	1.3234	2.5708	2.5233	2.4641	2.5233	3.5163
F3	2.6686	1.3227		2.1666	2.1666	2.4821	3.1393	3.6826	3.1393	4.1866
F4	2.6430	1.3234	2.1666		2.1608	3.4803	3.6441	2.7031	2.4991	4.1216
F5	2.6430	1.3234	2.1666	2.1608		3.4803	2.4991	2.7031	3.6441	4.1216
F6	1.6254	2.5708	2.4821	3.4803	3.4803		2.2909	3.2564	2.2909	2.2809
F7	1.6279	2.5233	3.1393	3.6441	2.4991	2.2909		2.3137	3.2553	2.2752
F8	1.6313	2.4641	3.6826	2.7031	2.7031	3.2564	2.3137		2.3137	2.2795
F9	1.6279	2.5233	3.1393	2.4991	3.6441	2.2909	3.2553	2.3137		2.2752
F10	1.6131	3.5163	4.1866	4.1216	4.1216	2.2809	2.2752	2.2795	2.2752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.288	S1	C2	F4	108.607
S1	C2	F5	108.607	C2	S1	D6	93.165
C2	S1	D7	90.845	C2	S1	F8	88.019
C2	S1	F9	90.845	C2	S1	F10	177.289
F3	C2	F4	109.931	F3	C2	F5	109.931
F4	C2	F5	109.446	D6	S1	D7	89.526
D6	S1	F8	178.815	D6	S1	F9	89.526
D6	S1	F10	89.546	D7	S1	F8	90.457
D7	S1	F9	178.106	D7	S1	F10	89.176
F8	S1	F9	90.457	F8	S1	F10	89.270
F9	S1	F10	89.176

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

using model chemistry: MP2=FULL/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: MP2=FULL/cc-pVDZ

States and conformations

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