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	hartrees
Energy at 0K	-997.223977
Energy at 298.15K
HF Energy	-997.223977
Nuclear repulsion energy	547.769947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	700	700	0.00	27.13	0.00	0.00
2	E_g	617	617	0.00	4.25	0.75	0.86
2	E_g	617	617	0.00	4.25	0.75	0.86
3	T_1u	922	922	379.97	0.00	0.00	0.00
3	T_1u	922	922	379.97	0.00	0.00	0.00
3	T_1u	922	922	379.97	0.00	0.00	0.00
4	T_1u	552	552	21.89	0.00	0.00	0.00
4	T_1u	552	552	21.89	0.00	0.00	0.00
4	T_1u	552	552	21.89	0.00	0.00	0.00
5	T_2g	460	460	0.00	1.50	0.75	0.86
5	T_2g	460	460	0.00	1.50	0.75	0.86
5	T_2g	460	460	0.00	1.50	0.75	0.86
6	T_2u	311	311	0.00	0.00	0.00	0.00
6	T_2u	311	311	0.00	0.00	0.00	0.00
6	T_2u	311	311	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
F2	0.000	0.000	1.616
F3	0.000	1.616	0.000
F4	1.616	0.000	0.000
F5	0.000	-1.616	0.000
F6	-1.616	0.000	0.000
F7	0.000	0.000	-1.616

	S1	F2	F3	F4	F5	F6	F7
S1		1.6160	1.6160	1.6160	1.6160	1.6160	1.6160
F2	1.6160		2.2854	2.2854	2.2854	2.2854	3.2321
F3	1.6160	2.2854		2.2854	3.2321	2.2854	2.2854
F4	1.6160	2.2854	2.2854		2.2854	3.2321	2.2854
F5	1.6160	2.2854	3.2321	2.2854		2.2854	2.2854
F6	1.6160	2.2854	2.2854	3.2321	2.2854		2.2854
F7	1.6160	3.2321	2.2854	2.2854	2.2854	2.2854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	S1	F3	90.000	F2	S1	F4	90.000
F2	S1	F5	90.000	F2	S1	F6	90.000
F2	S1	F7	180.000	F3	S1	F4	90.000
F3	S1	F5	180.000	F3	S1	F6	90.000
F3	S1	F7	90.000	F4	S1	F5	90.000
F4	S1	F6	180.000	F4	S1	F7	90.000
F5	S1	F6	90.000	F5	S1	F7	90.000
F6	S1	F7	90.000

All results from a given calculation for SF₆ (Sulfur Hexafluoride)

using model chemistry: B3LYPultrafine/daug-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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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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Number	Element	Mulliken
1	S	3.809
2	F	-0.635
3	F	-0.635
4	F	-0.635
5	F	-0.635
6	F	-0.635
7	F	-0.635

<r²>	168.173
(<r²>)^1/2	12.968

All results from a given calculation for SF6 (Sulfur Hexafluoride)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for SF₆ (Sulfur Hexafluoride)