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	hartrees
Energy at 0K	-589.957583
Energy at 298.15K
HF Energy	-589.737555
Nuclear repulsion energy	84.578358

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'	1853	1853	553.79	7.38	0.49	0.66
2	A'	600	600	106.36	3.76	0.13	0.23
3	A'	332	332	82.77	19.98	0.20	0.34

Atom	x (Å)	y (Å)
Cl1	-0.528	-0.947
N2	0.000	0.981
O3	1.121	1.153

	Cl1	N2	O3
Cl1		1.9989	2.6700
N2	1.9989		1.1345
O3	2.6700	1.1345

Number	Element	Mulliken
1	Cl	-0.130
2	N	0.177
3	O	-0.048

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

using model chemistry: B2PLYP/aug-cc-pV(T+d)Z

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
	1.043	1.937	0.000	2.199
CHELPG
AIM
ESP

	x	y	z
x	4.823	1.836	-0.001
y	1.836	7.081	-0.002
z	-0.001	-0.002	3.399

<r²>	61.907
(<r²>)^1/2	7.868