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	hartrees
Energy at 0K	-589.820577
Energy at 298.15K
HF Energy	-589.820577
Nuclear repulsion energy	83.793647

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'	1842	1842	521.27	8.27	0.51	0.68
2	A'	597	597	82.84	4.11	0.11	0.20
3	A'	330	330	53.88	17.57	0.20	0.33

Atom	x (Å)	y (Å)
Cl1	-0.535	-0.952
N2	0.000	0.984
O3	1.138	1.162

	Cl1	N2	O3
Cl1		2.0080	2.6954
N2	2.0080		1.1516
O3	2.6954	1.1516

Number	Element	Mulliken
1	Cl	-0.191
2	N	0.215
3	O	-0.024

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

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
	0.895	1.604	0.000	1.836
CHELPG
AIM
ESP

	x	y	z
x	5.003	1.822	0.000
y	1.822	7.164	0.000
z	0.000	0.000	3.505

<r²>	62.666
(<r²>)^1/2	7.916