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	hartrees
Energy at 0K	-1067.623396
Energy at 298.15K	-1067.624438
HF Energy	-1067.623396
Nuclear repulsion energy	201.765432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1141	1124	103.71
2	A	554	545	27.55
3	A	311	306	11.85
4	A	117	115	0.35
5	B	573	564	100.72
6	B	401	395	85.91

Atom	x (Å)	y (Å)	z (Å)
O1	0.312	0.550	0.867
O2	-0.312	-0.550	0.867
Cl3	-0.312	1.753	-0.408
Cl4	0.312	-1.753	-0.408

	O1	O2	Cl3	Cl4
O1		1.2649	1.8606	2.6320
O2	1.2649		2.6320	1.8606
Cl3	1.8606	2.6320		3.5612
Cl4	2.6320	1.8606	3.5612

Number	Element	Mulliken
1	O	-0.035
2	O	-0.035
3	Cl	0.035
4	Cl	0.035

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

using model chemistry: LSDA/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	0.138	0.138
CHELPG
AIM
ESP

	x	y	z
x	4.097	-1.418	0.000
y	-1.418	12.049	0.000
z	0.000	0.000	5.411

<r²>	154.023
(<r²>)^1/2	12.411