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	hartrees
Energy at 0K	-1232.451453
Energy at 298.15K	-1232.457249
HF Energy	-1230.939174
Nuclear repulsion energy	926.018646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1415	1310	338.31
2	A'	1291	1195	139.60
3	A'	972	899	380.93
4	A'	958	887	396.05
5	A'	819	757	114.10
6	A'	728	674	14.54
7	A'	664	615	0.35
8	A'	649	600	76.33
9	A'	629	582	3.60
10	A'	590	546	20.80
11	A'	448	415	2.98
12	A'	392	362	0.33
13	A'	352	326	1.52
14	A'	334	309	0.79
15	A'	230	213	1.30
16	A"	1408	1303	331.92
17	A"	972	899	379.98
18	A"	627	581	4.76
19	A"	590	546	19.39
20	A"	516	478	0.04
21	A"	449	415	3.47
22	A"	357	330	0.85
23	A"	244	226	1.08
24	A"	12	11	0.10

Atom	x (Å)	y (Å)	z (Å)
S1	0.158	-0.606	0.000
C2	-0.340	1.201	0.000
F3	-1.634	1.320	0.000
F4	0.152	1.773	1.059
F5	0.152	1.773	-1.059
F6	-1.332	-1.103	0.000
F7	0.152	-0.630	-1.573
F8	1.663	-0.137	0.000
F9	0.152	-0.630	1.573
F10	0.642	-2.089	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8740	2.6305	2.6047	2.6047	1.5701	1.5730	1.5766	1.5730	1.5600
C2	1.8740		1.2996	1.3008	1.3008	2.5082	2.4634	2.4082	2.4634	3.4331
F3	2.6305	1.2996		2.1253	2.1253	2.4418	3.0767	3.6043	3.0767	4.0987
F4	2.6047	1.3008	2.1253		2.1187	3.4055	3.5647	2.6560	2.4581	4.0351
F5	2.6047	1.3008	2.1253	2.1187		3.4055	2.4581	2.6560	3.5647	4.0351
F6	1.5701	2.5082	2.4418	3.4055	3.4055		2.2130	3.1466	2.2130	2.2058
F7	1.5730	2.4634	3.0767	3.5647	2.4581	2.2130		2.2363	3.1455	2.2003
F8	1.5766	2.4082	3.6043	2.6560	2.6560	3.1466	2.2363		2.2363	2.2034
F9	1.5730	2.4634	3.0767	2.4581	3.5647	2.2130	3.1455	2.2363		2.2003
F10	1.5600	3.4331	4.0987	4.0351	4.0351	2.2058	2.2003	2.2034	2.2003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.664	S1	C2	F4	108.914
S1	C2	F5	108.914	C2	S1	D6	93.057
C2	S1	D7	90.799	C2	S1	F8	88.080
C2	S1	F9	90.799	C2	S1	F10	177.334
F3	C2	F4	109.632	F3	C2	F5	109.632
F4	C2	F5	109.055	D6	S1	D7	89.508
D6	S1	F8	178.863	D6	S1	F9	89.508
D6	S1	F10	89.609	D7	S1	F8	90.476
D7	S1	F9	178.166	D7	S1	F10	89.222
F8	S1	F9	90.476	F8	S1	F10	89.254
F9	S1	F10	89.222

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

using model chemistry: CISD/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-)

using model chemistry: CISD/6-311G*

States and conformations

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