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	hartrees
Energy at 0K	-349.743920
Energy at 298.15K	-349.745509
HF Energy	-349.743920
Nuclear repulsion energy	127.503420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1169	1124	17.08
2	A	721	693	63.88
3	A	486	468	13.98
4	A	222	214	0.35
5	B	778	748	118.56
6	B	586	564	47.57

Atom	x (Å)	y (Å)	z (Å)
F1	0.559	1.349	-0.482
O2	0.559	0.270	0.543
O3	-0.559	-0.270	0.543
F4	-0.559	-1.349	-0.482

	F1	O2	O3	F4
F1		1.4885	2.2184	2.9209
O2	1.4885		1.2412	2.2184
O3	2.2184	1.2412		1.4885
F4	2.9209	2.2184	1.4885

Number	Element	Mulliken
1	F	-0.145
2	O	0.145
3	O	0.145
4	F	-0.145

All results from a given calculation for FOOF (Perfluoroperoxide)

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	1.024	1.024
CHELPG
AIM
ESP

	x	y	z
x	1.648	1.089	0.000
y	1.089	3.279	0.000
z	0.000	0.000	1.856

<r²>	65.905
(<r²>)^1/2	8.118