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	hartrees
Energy at 0K	-590.066555
Energy at 298.15K
HF Energy	-590.066555
Nuclear repulsion energy	85.975513

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'	1956	1867	577.89	7.04	0.24	0.39
2	A'	640	611	116.98	2.90	0.31	0.47
3	A'	356	340	89.12	15.40	0.30	0.47

Atom	x (Å)	y (Å)
Cl1	-0.527	-0.920
N2	0.000	0.958
O3	1.120	1.117

	Cl1	N2	O3
Cl1		1.9503	2.6188
N2	1.9503		1.1308
O3	2.6188	1.1308

Number	Element	Mulliken
1	Cl	-0.160
2	N	0.166
3	O	-0.006

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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
	0.904	1.654	0.000	1.885
CHELPG
AIM
ESP

	x	y	z
x	3.635	1.728	0.000
y	1.728	5.708	0.000
z	0.000	0.000	2.274

<r²>	59.640
(<r²>)^1/2	7.723