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	hartrees
Energy at 0K	-552.949463
Energy at 298.15K	-552.949064
Nuclear repulsion energy	72.487504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2271	2184	24.06
2	Σ	675	649	4.24
3	Π	379	365	2.04
3	Π	379	365	2.04

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.000	0.000	1.012
C2	0.000	0.000	-0.692
N3	0.000	0.000	-1.866

	Cl1	C2	N3
Cl1		1.7043	2.8780
C2	1.7043		1.1737
N3	2.8780	1.1737

Number	Element	Mulliken
1	Cl	0.338
2	C	-0.059
3	N	-0.279

All results from a given calculation for ClCN (chlorocyanogen)

using model chemistry: B3LYP/6-31G

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
x	1.548	0.000	-0.000
y	0.000	1.548	0.000
z	-0.000	0.000	5.824

<r²>	59.936
(<r²>)^1/2	7.742