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	hartrees
Energy at 0K	-1070.677695
Energy at 298.15K	-1070.678808
HF Energy	-1070.677695
Nuclear repulsion energy	205.555571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	957	914	51.05
2	A	561	536	35.03
3	A	320	306	8.27
4	A	134	127	0.61
5	B	617	589	75.71
6	B	432	412	46.89

Atom	x (Å)	y (Å)	z (Å)
O1	0.321	0.570	0.832
O2	-0.321	-0.570	0.832
Cl3	-0.321	1.714	-0.391
Cl4	0.321	-1.714	-0.391

	O1	O2	Cl3	Cl4
O1		1.3087	1.7933	2.5906
O2	1.3087		2.5906	1.7933
Cl3	1.7933	2.5906		3.4872
Cl4	2.5906	1.7933	3.4872

Number	Element	Mulliken
1	O	-0.128
2	O	-0.128
3	Cl	0.128
4	Cl	0.128

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

using model chemistry: mPW1PW91/6-311G*

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	-0.508	0.508
CHELPG
AIM
ESP

	x	y	z
x	2.569	-1.308	0.000
y	-1.308	9.059	0.000
z	0.000	0.000	3.917

<r²>	148.429
(<r²>)^1/2	12.183