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	hartrees
Energy at 0K	-611.130625
Energy at 298.15K	-611.132547
HF Energy	-611.130625
Nuclear repulsion energy	112.975953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3639	81.11
2	A	1216	1166	48.96
3	A	1020	978	83.89
4	A	672	644	96.45
5	A	418	401	112.30
6	A	336	322	3.41

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.136	-0.445	0.018
O2	1.370	0.319	-0.119
O3	-1.274	0.545	-0.016
H4	1.545	0.665	0.766

	Cl1	O2	O3	H4
Cl1		1.6940	1.5081	2.1487
O2	1.6940		2.6549	0.9659
O3	1.5081	2.6549		2.9273
H4	2.1487	0.9659	2.9273

Number	Element	Mulliken
1	Cl	0.537
2	O	-0.298
3	O	-0.455
4	H	0.216

All results from a given calculation for HOClO (Chlorous acid)

using model chemistry: mPW1PW91/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
	1.957	-1.160	1.526	2.739
CHELPG
AIM
ESP

	x	y	z
x	5.070	-0.052	0.117
y	-0.052	2.917	0.082
z	0.117	0.082	2.249

<r²>	52.840
(<r²>)^1/2	7.269