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	hartrees
Energy at 0K	-1070.532918
Energy at 298.15K	-1070.534059
HF Energy	-1070.532918
Nuclear repulsion energy	205.545797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	941	908	41.65
2	A	566	546	25.51
3	A	328	316	5.19
4	A	130	125	0.45
5	B	630	608	67.68
6	B	438	423	34.18

Atom	x (Å)	y (Å)	z (Å)
O1	0.323	0.572	0.835
O2	-0.323	-0.572	0.835
Cl3	-0.323	1.708	-0.393
Cl4	0.323	-1.708	-0.393

	O1	O2	Cl3	Cl4
O1		1.3150	1.7937	2.5904
O2	1.3150		2.5904	1.7937
Cl3	1.7937	2.5904		3.4771
Cl4	2.5904	1.7937	3.4771

Number	Element	Mulliken
1	O	-0.239
2	O	-0.239
3	Cl	0.239
4	Cl	0.239

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

using model chemistry: B3PW91/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	-0.267	0.267
CHELPG
AIM
ESP

	x	y	z
x	4.959	-1.148	0.000
y	-1.148	10.899	0.000
z	0.000	0.000	5.882

<r²>	147.831
(<r²>)^1/2	12.159