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	hartrees
Energy at 0K	-991.184826
Energy at 298.15K	-991.185794
Nuclear repulsion energy	227.325878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	778	739	40.62
2	A	618	587	0.07
3	A	277	263	0.50
4	A	186	176	3.46
5	B	747	709	131.15
6	B	300	285	11.05

Atom	x (Å)	y (Å)	z (Å)
S1	-0.392	0.871	-0.399
S2	0.392	-0.871	-0.399
F3	0.392	1.810	0.710
F4	-0.392	-1.810	0.710

	S1	S2	F3	F4
S1		1.9100	1.6513	2.9011
S2	1.9100		2.9011	1.6513
F3	1.6513	2.9011		3.7042
F4	2.9011	1.6513	3.7042

Number	Element	Mulliken
1	S	0.305
2	S	0.305
3	F	-0.305
4	F	-0.305

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	-1.405	1.405
CHELPG
AIM
ESP

	x	y	z
x	3.097	-0.745	0.000
y	-0.745	7.182	0.000
z	0.000	0.000	3.141

<r²>	127.172
(<r²>)^1/2	11.277