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	hartrees
Energy at 0K	-1230.249459
Energy at 298.15K	-1230.254219
HF Energy	-1230.249459
Nuclear repulsion energy	902.229742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1265	1250	278.82
2	A'	1109	1096	141.50
3	A'	893	883	300.49
4	A'	861	852	248.42
5	A'	732	723	110.19
6	A'	631	624	1.12
7	A'	606	599	0.07
8	A'	559	553	56.66
9	A'	547	541	0.65
10	A'	496	491	9.11
11	A'	369	365	0.70
12	A'	326	322	0.18
13	A'	296	293	2.44
14	A'	279	275	0.40
15	A'	189	186	0.40
16	A"	1261	1247	271.89
17	A"	893	883	300.76
18	A"	544	538	0.00
19	A"	497	492	9.05
20	A"	423	418	0.01
21	A"	370	366	0.85
22	A"	296	292	0.37
23	A"	202	199	0.31
24	A"	21	21	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.158	-0.611	0.000
C2	-0.349	1.239	0.000
F3	-1.662	1.338	0.000
F4	0.156	1.799	1.080
F5	0.156	1.799	-1.080
F6	-1.384	-1.127	0.000
F7	0.156	-0.638	-1.629
F8	1.718	-0.128	0.000
F9	0.156	-0.638	1.629
F10	0.656	-2.146	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9183	2.6667	2.6413	2.6413	1.6267	1.6293	1.6326	1.6293	1.6135
C2	1.9183		1.3165	1.3172	1.3172	2.5825	2.5360	2.4781	2.5360	3.5309
F3	2.6667	1.3165		2.1640	2.1640	2.4803	3.1402	3.6839	3.1402	4.1844
F4	2.6413	1.3172	2.1640		2.1598	3.4787	3.6440	2.7058	2.4983	4.1208
F5	2.6413	1.3172	2.1640	2.1598		3.4787	2.4983	2.7058	3.6440	4.1208
F6	1.6267	2.5825	2.4803	3.4787	3.4787		2.2946	3.2591	2.2946	2.2808
F7	1.6293	2.5360	3.1402	3.6440	2.4983	2.2946		2.3139	3.2582	2.2756
F8	1.6326	2.4781	3.6839	2.7058	2.7058	3.2591	2.3139		2.3139	2.2801
F9	1.6293	2.5360	3.1402	2.4983	3.6440	2.2946	3.2582	2.3139		2.2756
F10	1.6135	3.5309	4.1844	4.1208	4.1208	2.2808	2.2756	2.2801	2.2756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.644	S1	C2	F4	107.996
S1	C2	F5	107.996	C2	S1	D6	93.152
C2	S1	D7	90.884	C2	S1	F8	88.128
C2	S1	F9	90.884	C2	S1	F10	177.367
F3	C2	F4	110.498	F3	C2	F5	110.498
F4	C2	F5	110.138	D6	S1	D7	89.613
D6	S1	F8	178.720	D6	S1	F9	89.613
D6	S1	F10	89.481	D7	S1	F8	90.367
D7	S1	F9	178.107	D7	S1	F10	89.132
F8	S1	F9	90.367	F8	S1	F10	89.239
F9	S1	F10	89.132

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

using model chemistry: LSDA/aug-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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Number	Element	Mulliken
1	S	2.030
2	C	0.885
3	F	-0.281
4	F	-0.271
5	F	-0.271
6	F	-0.435
7	F	-0.424
8	F	-0.422
9	F	-0.424
10	F	-0.385

	x	y	z	Total
	-0.397	1.146	0.000	1.213
CHELPG
AIM
ESP

	x	y	z
x	7.087	-0.203	0.000
y	-0.203	7.878	0.000
z	0.000	0.000	7.030

<r²>	330.341
(<r²>)^1/2	18.175

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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