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	hartrees
Energy at 0K	-1070.728880
Energy at 298.15K	-1070.730099
HF Energy	-1070.728880
Nuclear repulsion energy	209.901883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	885	848	19.24
2	A	607	582	18.80
3	A	348	334	0.28
4	A	127	122	0.29
5	B	680	652	45.49
6	B	464	445	10.30

Atom	x (Å)	y (Å)	z (Å)
O1	0.324	0.594	0.812
O2	-0.324	-0.594	0.812
Cl3	-0.324	1.661	-0.382
Cl4	0.324	-1.661	-0.382

	O1	O2	Cl3	Cl4
O1		1.3525	1.7285	2.5517
O2	1.3525		2.5517	1.7285
Cl3	1.7285	2.5517		3.3850
Cl4	2.5517	1.7285	3.3850

Number	Element	Mulliken
1	O	-0.078
2	O	-0.078
3	Cl	0.078
4	Cl	0.078

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.588	0.588
CHELPG
AIM
ESP

	x	y	z
x	3.566	-0.988	0.000
y	-0.988	8.563	0.000
z	0.000	0.000	4.535

<r²>	141.665
(<r²>)^1/2	11.902