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	hartrees
Energy at 0K	-590.072227
Energy at 298.15K
HF Energy	-590.072227
Nuclear repulsion energy	85.528108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	1927	1927	619.88	6.21	0.55	0.71
2	A'	625	625	111.47	3.71	0.12	0.21
3	A'	345	345	87.67	19.15	0.19	0.32

Atom	x (Å)	y (Å)
Cl1	-0.525	-0.932
N2	0.000	0.966
O3	1.115	1.136

	Cl1	N2	O3
Cl1		1.9696	2.6387
N2	1.9696		1.1275
O3	2.6387	1.1275

Number	Element	Mulliken
1	Cl	-0.072
2	N	0.198
3	O	-0.126

All results from a given calculation for ClNO (Nitrosyl chloride)

using model chemistry: B3PW91/daug-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
	0.915	1.710	0.000	1.939
CHELPG
AIM
ESP

	x	y	z
x	4.743	1.709	0.000
y	1.709	6.819	0.000
z	0.000	0.000	3.381

<r²>	60.584
(<r²>)^1/2	7.784