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	hartrees
Energy at 0K	-349.864316
Energy at 298.15K	-349.865929
HF Energy	-349.864316
Nuclear repulsion energy	127.424920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1176	1122	21.83
2	A	729	695	82.73
3	A	488	466	20.84
4	A	235	224	0.32
5	B	779	743	153.58
6	B	586	559	67.23

Atom	x (Å)	y (Å)	z (Å)
F1	0.553	1.365	-0.478
O2	0.553	0.276	0.537
O3	-0.553	-0.276	0.537
F4	-0.553	-1.365	-0.478

	F1	O2	O3	F4
F1		1.4890	2.2233	2.9452
O2	1.4890		1.2351	2.2233
O3	2.2233	1.2351		1.4890
F4	2.9452	2.2233	1.4890

Number	Element	Mulliken
1	F	-0.156
2	O	0.156
3	O	0.156
4	F	-0.156

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: mPW1PW91/TZVP

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	1.161	1.161
CHELPG
AIM
ESP

	x	y	z
x	2.017	1.134	0.000
y	1.134	3.871	0.000
z	0.000	0.000	2.269

<r²>	66.692
(<r²>)^1/2	8.167