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	hartrees
Energy at 0K	-997.432215
Energy at 298.15K
HF Energy	-997.432215
Nuclear repulsion energy	557.195029

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	731	731	0.00	23.34	0.00	0.00
2	E_g	618	618	0.00	3.24	0.75	0.86
2	E_g	618	618	0.00	3.24	0.75	0.86
3	T_1u	916	916	394.26	0.00	0.00	0.00
3	T_1u	916	916	394.26	0.00	0.00	0.00
3	T_1u	916	916	394.26	0.00	0.00	0.00
4	T_1u	572	572	22.30	0.00	0.00	0.00
4	T_1u	572	572	22.30	0.00	0.00	0.00
4	T_1u	572	572	22.30	0.00	0.00	0.00
5	T_2g	485	485	0.00	1.20	0.75	0.86
5	T_2g	485	485	0.00	1.20	0.75	0.86
5	T_2g	485	485	0.00	1.20	0.75	0.86
6	T_2u	322	322	0.00	0.00	0.00	0.00
6	T_2u	322	322	0.00	0.00	0.00	0.00
6	T_2u	322	322	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	1.589
F3	0.000	1.589	0.000
F4	1.589	0.000	0.000
F5	0.000	-1.589	0.000
F6	-1.589	0.000	0.000
F7	0.000	0.000	-1.589

	S1	F2	F3	F4	F5	F6	F7
S1		1.5887	1.5887	1.5887	1.5887	1.5887	1.5887
F2	1.5887		2.2468	2.2468	2.2468	2.2468	3.1774
F3	1.5887	2.2468		2.2468	3.1774	2.2468	2.2468
F4	1.5887	2.2468	2.2468		2.2468	3.1774	2.2468
F5	1.5887	2.2468	3.1774	2.2468		2.2468	2.2468
F6	1.5887	2.2468	2.2468	3.1774	2.2468		2.2468
F7	1.5887	3.1774	2.2468	2.2468	2.2468	2.2468

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: TPSSh/daug-cc-pVTZ

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	5.840
2	F	-0.973
3	F	-0.973
4	F	-0.973
5	F	-0.973
6	F	-0.973
7	F	-0.973

<r²>	162.989
(<r²>)^1/2	12.767

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

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

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