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	hartrees
Energy at 0K	-1058.653349
Energy at 298.15K	-1058.654544
HF Energy	-1058.653349
Nuclear repulsion energy	199.820943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1179	1036	10.65
2	A	737	648	19.26
3	A	364	320	1.29
4	A	128	112	0.36
5	B	756	664	76.30
6	B	466	409	15.65

Atom	x (Å)	y (Å)	z (Å)
O1	0.346	0.589	0.862
O2	-0.346	-0.589	0.862
Cl3	-0.346	1.745	-0.406
Cl4	0.346	-1.745	-0.406

	O1	O2	Cl3	Cl4
O1		1.3665	1.8490	2.6558
O2	1.3665		2.6558	1.8490
Cl3	1.8490	2.6558		3.5571
Cl4	2.6558	1.8490	3.5571

Number	Element	Mulliken
1	O	0.057
2	O	0.057
3	Cl	-0.057
4	Cl	-0.057

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

using model chemistry: mPW1PW91/STO-3G

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	0.940	0.940
CHELPG
AIM
ESP

	x	y	z
x	0.805	-1.068	0.000
y	-1.068	5.895	0.000
z	0.000	0.000	1.984

<r²>	152.937
(<r²>)^1/2	12.367