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	hartrees
Energy at 0K	-1070.769597
Energy at 298.15K	-1070.770635
HF Energy	-1070.769597
Nuclear repulsion energy	205.254533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	869	842	28.51
2	A	520	504	28.81
3	A	306	297	6.52
4	A	125	121	0.53
5	B	613	593	70.19
6	B	425	412	35.19

Atom	x (Å)	y (Å)	z (Å)
O1	0.313	0.609	0.691
O2	-0.313	-0.609	0.691
Cl3	-0.313	1.635	-0.325
Cl4	0.313	-1.635	-0.325

	O1	O2	Cl3	Cl4
O1		1.3699	1.5738	2.4634
O2	1.3699		2.4634	1.5738
Cl3	1.5738	2.4634		3.3297
Cl4	2.4634	1.5738	3.3297

Number	Element	Mulliken
1	O	-0.051
2	O	-0.051
3	Cl	0.051
4	Cl	0.051

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

using model chemistry: TPSSh/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	-0.345	0.345
CHELPG
AIM
ESP

	x	y	z
x	3.620	-1.155	0.000
y	-1.155	9.768	0.000
z	0.000	0.000	4.724

<r²>	147.967
(<r²>)^1/2	12.164