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	hartrees
Energy at 0K	-1070.637381
Energy at 298.15K	-1070.638375
HF Energy	-1070.637381
Nuclear repulsion energy	202.114029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	936	901	57.29
2	A	529	509	33.19
3	A	295	284	11.66
4	A	124	119	0.75
5	B	584	562	80.63
6	B	404	389	58.17

Atom	x (Å)	y (Å)	z (Å)
O1	0.315	0.607	0.689
O2	-0.315	-0.607	0.689
Cl3	-0.315	1.636	-0.324
Cl4	0.315	-1.636	-0.324

	O1	O2	Cl3	Cl4
O1		1.3684	1.5756	2.4618
O2	1.3684		2.4618	1.5756
Cl3	1.5756	2.4618		3.3329
Cl4	2.4618	1.5756	3.3329

Number	Element	Mulliken
1	O	-0.046
2	O	-0.046
3	Cl	0.046
4	Cl	0.046

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

using model chemistry: TPSSh/6-31+G**

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	-0.218	0.218
CHELPG
AIM
ESP

	x	y	z
x	3.937	-1.341	0.000
y	-1.341	10.816	0.000
z	0.000	0.000	5.134

<r²>	153.017
(<r²>)^1/2	12.370