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	hartrees
Energy at 0K	-995.351870
Energy at 298.15K	-995.352317
Nuclear repulsion energy	207.832223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	627	618	24.91
2	A	464	458	1.30
3	A	203	200	0.82
4	A	138	136	3.29
5	B	618	609	106.94
6	B	217	214	7.07

Atom	x (Å)	y (Å)	z (Å)
S1	-0.448	0.957	-0.440
S2	0.448	-0.957	-0.440
F3	0.448	1.937	0.782
F4	-0.448	-1.937	0.782

	S1	S2	F3	F4
S1		2.1137	1.8047	3.1413
S2	2.1137		3.1413	1.8047
F3	1.8047	3.1413		3.9766
F4	3.1413	1.8047	3.9766

Number	Element	Mulliken
1	S	0.318
2	S	0.318
3	F	-0.318
4	F	-0.318

All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: PBEPBE/6-31G

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.000	0.000	-2.101	2.101
CHELPG
AIM
ESP

	x	y	z
x	3.529	-0.897	0.000
y	-0.897	9.411	0.000
z	0.000	0.000	3.678

<r²>	147.030
(<r²>)^1/2	12.126