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	hartrees
Energy at 0K	-1070.611599
Energy at 298.15K	-1070.612813
HF Energy	-1070.611599
Nuclear repulsion energy	209.876613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	911	869	19.90
2	A	603	576	19.08
3	A	348	333	0.83
4	A	129	123	0.24
5	B	673	642	48.99
6	B	465	444	13.42

Atom	x (Å)	y (Å)	z (Å)
O1	0.325	0.588	0.813
O2	-0.325	-0.588	0.813
Cl3	-0.325	1.662	-0.383
Cl4	0.325	-1.662	-0.383

	O1	O2	Cl3	Cl4
O1		1.3430	1.7338	2.5481
O2	1.3430		2.5481	1.7338
Cl3	1.7338	2.5481		3.3869
Cl4	2.5481	1.7338	3.3869

Number	Element	Mulliken
1	O	-0.100
2	O	-0.100
3	Cl	0.100
4	Cl	0.100

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.451	0.451
CHELPG
AIM
ESP

	x	y	z
x	3.702	-0.990	0.000
y	-0.990	8.631	0.000
z	0.000	0.000	4.558

<r²>	141.544
(<r²>)^1/2	11.897