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	hartrees
Energy at 0K	-997.222801
Energy at 298.15K
HF Energy	-997.222801
Nuclear repulsion energy	554.192423

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	691	691	0.00	24.66	0.00	0.00
2	E_g	579	579	0.00	3.36	0.75	0.86
2	E_g	579	579	0.00	3.36	0.75	0.86
3	T_1u	863	863	395.02	0.00	0.00	0.00
3	T_1u	863	863	395.02	0.00	0.00	0.00
3	T_1u	863	863	395.02	0.00	0.00	0.00
4	T_1u	565	565	13.27	0.00	0.00	0.00
4	T_1u	565	565	13.27	0.00	0.00	0.00
4	T_1u	565	565	13.27	0.00	0.00	0.00
5	T_2g	482	482	0.00	1.23	0.75	0.86
5	T_2g	482	482	0.00	1.23	0.75	0.86
5	T_2g	482	482	0.00	1.23	0.75	0.86
6	T_2u	318	318	0.00	0.00	0.00	0.00
6	T_2u	318	318	0.00	0.00	0.00	0.00
6	T_2u	318	318	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	1.597
F3	0.000	1.597	0.000
F4	1.597	0.000	0.000
F5	0.000	-1.597	0.000
F6	-1.597	0.000	0.000
F7	0.000	0.000	-1.597

	S1	F2	F3	F4	F5	F6	F7
S1		1.5973	1.5973	1.5973	1.5973	1.5973	1.5973
F2	1.5973		2.2589	2.2589	2.2589	2.2589	3.1946
F3	1.5973	2.2589		2.2589	3.1946	2.2589	2.2589
F4	1.5973	2.2589	2.2589		2.2589	3.1946	2.2589
F5	1.5973	2.2589	3.1946	2.2589		2.2589	2.2589
F6	1.5973	2.2589	2.2589	3.1946	2.2589		2.2589
F7	1.5973	3.1946	2.2589	2.2589	2.2589	2.2589

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: B97D3/aug-cc-pVQZ

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	2.703
2	F	-0.451
3	F	-0.451
4	F	-0.451
5	F	-0.451
6	F	-0.451
7	F	-0.451

<r²>	164.395
(<r²>)^1/2	12.822

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

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

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