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	hartrees
Energy at 0K	-995.516225
Energy at 298.15K	-995.517028
Nuclear repulsion energy	221.240835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	672	668	57.42
2	A	603	600	0.05
3	A	263	261	1.29
4	A	166	165	2.32
5	B	645	641	187.36
6	B	278	276	10.43

Atom	x (Å)	y (Å)	z (Å)
S1	-0.400	0.883	-0.413
S2	0.400	-0.883	-0.413
F3	0.400	1.869	0.734
F4	-0.400	-1.869	0.734

	S1	S2	F3	F4
S1		1.9388	1.7115	2.9819
S2	1.9388		2.9819	1.7115
F3	1.7115	2.9819		3.8235
F4	2.9819	1.7115	3.8235

Number	Element	Mulliken
1	S	0.287
2	S	0.287
3	F	-0.287
4	F	-0.287

All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: PBEPBE/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	-1.727	1.727
CHELPG
AIM
ESP

	x	y	z
x	3.502	-0.744	0.000
y	-0.744	8.223	0.000
z	0.000	0.000	3.639

<r²>	133.086
(<r²>)^1/2	11.536