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	hartrees
Energy at 0K	-996.079910
Energy at 298.15K	-996.080846
Nuclear repulsion energy	225.846769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	740	712	68.91
2	A	608	585	0.68
3	A	274	263	1.01
4	A	180	173	3.15
5	B	711	683	186.26
6	B	305	293	12.86

Atom	x (Å)	y (Å)	z (Å)
S1	-0.404	0.874	-0.409
S2	0.404	-0.874	-0.409
F3	0.404	1.792	0.728
F4	-0.404	-1.792	0.728

	S1	S2	F3	F4
S1		1.9261	1.6700	2.8981
S2	1.9261		2.8981	1.6700
F3	1.6700	2.8981		3.6738
F4	2.8981	1.6700	3.6738

Number	Element	Mulliken
1	S	0.320
2	S	0.320
3	F	-0.320
4	F	-0.320

All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: B1B95/cc-pVDZ

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	-1.840	1.840
CHELPG
AIM
ESP

	x	y	z
x	3.443	-0.743	0.000
y	-0.743	7.479	0.000
z	0.000	0.000	3.515

<r²>	127.324
(<r²>)^1/2	11.284