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	hartrees
Energy at 0K	-590.181599
Energy at 298.15K
HF Energy	-590.181599
Nuclear repulsion energy	86.089168

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'	1946	1946	647.29	5.61	0.53	0.69
2	A'	627	627	120.64	3.44	0.14	0.24
3	A'	344	344	102.10	19.73	0.20	0.34

Atom	x (Å)	y (Å)
Cl1	-0.523	-0.923
N2	0.000	0.959
O3	1.112	1.122

	Cl1	N2	O3
Cl1		1.9537	2.6184
N2	1.9537		1.1237
O3	2.6184	1.1237

Number	Element	Mulliken
1	Cl	-0.103
2	N	0.256
3	O	-0.152

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

using model chemistry: B1B95/aug-cc-pCVTZ

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
	0.888	1.685	0.000	1.904
CHELPG
AIM
ESP

	x	y	z
x	4.655	1.701	0.000
y	1.701	6.714	0.000
z	0.000	0.000	3.293

<r²>	59.880
(<r²>)^1/2	7.738