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	hartrees
Energy at 0K	-590.145755
Energy at 298.15K
HF Energy	-590.145755
Nuclear repulsion energy	85.974680

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'	1945	1945	634.29	5.56	0.58	0.74
2	A'	634	634	119.30	3.75	0.12	0.21
3	A'	350	350	96.92	19.78	0.19	0.32

Atom	x (Å)	y (Å)
Cl1	-0.524	-0.925
N2	0.000	0.960
O3	1.113	1.125

	Cl1	N2	O3
Cl1		1.9560	2.6227
N2	1.9560		1.1250
O3	2.6227	1.1250

Number	Element	Mulliken
1	Cl	-0.049
2	N	0.199
3	O	-0.150

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

using model chemistry: mPW1PW91/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
	0.896	1.683	0.000	1.906
CHELPG
AIM
ESP

	x	y	z
x	4.710	1.683	0.000
y	1.683	6.731	0.000
z	0.000	0.000	3.358

<r²>	60.027
(<r²>)^1/2	7.748