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	hartrees
Energy at 0K	-995.986837
Energy at 298.15K	-995.987768
Nuclear repulsion energy	226.544485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	723	689	98.82
2	A	613	583	1.64
3	A	280	266	1.14
4	A	180	172	3.03
5	B	690	657	236.43
6	B	311	296	16.08

Atom	x (Å)	y (Å)	z (Å)
S1	-0.399	0.872	-0.411
S2	0.399	-0.872	-0.411
F3	0.399	1.786	0.731
F4	-0.399	-1.786	0.731

	S1	S2	F3	F4
S1		1.9180	1.6652	2.8929
S2	1.9180		2.8929	1.6652
F3	1.6652	2.8929		3.6594
F4	2.8929	1.6652	3.6594

Number	Element	Mulliken
1	S	0.306
2	S	0.306
3	F	-0.306
4	F	-0.306

All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: mPW1PW91/6-31+G**

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	-1.842	1.842
CHELPG
AIM
ESP

	x	y	z
x	4.545	-0.612	0.000
y	-0.612	8.473	0.000
z	0.000	0.000	4.684

<r²>	127.367
(<r²>)^1/2	11.286