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	hartrees
Energy at 0K	-990.916415
Energy at 298.15K	-990.916920
Nuclear repulsion energy	211.060718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	753	719	14.94
2	A	402	384	0.00
3	A	188	180	0.02
4	A	143	137	2.84
5	B	740	707	69.22
6	B	220	210	4.95

Atom	x (Å)	y (Å)	z (Å)
S1	-0.455	1.000	-0.422
S2	0.455	-1.000	-0.422
F3	0.455	1.858	0.751
F4	-0.455	-1.858	0.751

	S1	S2	F3	F4
S1		2.1979	1.7145	3.0896
S2	2.1979		3.0896	1.7145
F3	1.7145	3.0896		3.8257
F4	3.0896	1.7145	3.8257

Number	Element	Mulliken
1	S	0.310
2	S	0.310
3	F	-0.310
4	F	-0.310

All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: mPW1PW91/3-21G

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	-1.522	1.522
CHELPG
AIM
ESP

	x	y	z
x	3.162	-1.091	0.000
y	-1.091	8.253	0.000
z	0.000	0.000	3.054

<r²>	142.988
(<r²>)^1/2	11.958