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	hartrees
Energy at 0K	-1068.591940
Energy at 298.15K	-1068.593431
HF Energy	-1068.591940
Nuclear repulsion energy	216.158878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1097	996	5.01
2	A	840	763	0.14
3	A	394	358	1.38
4	A	116	105	0.39
5	B	847	770	0.12
6	B	524	476	0.90

Atom	x (Å)	y (Å)	z (Å)
O1	0.334	0.590	0.748
O2	-0.334	-0.590	0.748
Cl3	-0.334	1.628	-0.352
Cl4	0.334	-1.628	-0.352

	O1	O2	Cl3	Cl4
O1		1.3558	1.6535	2.4764
O2	1.3558		2.4764	1.6535
Cl3	1.6535	2.4764		3.3243
Cl4	2.4764	1.6535	3.3243

Number	Element	Mulliken
1	O	-0.148
2	O	-0.148
3	Cl	0.148
4	Cl	0.148

All results from a given calculation for ClOOCl (Dichlorine dioxide)

using model chemistry: HF/cc-pVQZ

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	-0.841	0.841
CHELPG
AIM
ESP

	x	y	z
x	4.054	-0.768	0.000
y	-0.768	7.643	0.000
z	0.000	0.000	4.639

<r²>	135.972
(<r²>)^1/2	11.661