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	hartrees
Energy at 0K	-349.779289
Energy at 298.15K	-349.780902
HF Energy	-349.779289
Nuclear repulsion energy	127.621000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1222	1171	28.23
2	A	730	699	72.40
3	A	489	469	23.06
4	A	232	222	0.11
5	B	766	734	153.55
6	B	585	560	74.35

Atom	x (Å)	y (Å)	z (Å)
F1	0.552	1.360	-0.479
O2	0.552	0.269	0.539
O3	-0.552	-0.269	0.539
F4	-0.552	-1.360	-0.479

	F1	O2	O3	F4
F1		1.4923	2.2159	2.9358
O2	1.4923		1.2284	2.2159
O3	2.2159	1.2284		1.4923
F4	2.9358	2.2159	1.4923

Number	Element	Mulliken
1	F	-0.253
2	O	0.253
3	O	0.253
4	F	-0.253

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: mPW1PW91/aug-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	1.197	1.197
CHELPG
AIM
ESP

	x	y	z
x	2.591	1.110	0.000
y	1.110	4.426	0.000
z	0.000	0.000	2.780

<r²>	66.446
(<r²>)^1/2	8.151