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	hartrees
Energy at 0K	-553.008296
Energy at 298.15K	-553.007950
Nuclear repulsion energy	74.326087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2327	2236	40.06
2	Σ	742	713	7.88
3	Π	392	376	4.09
3	Π	391	376	4.08

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.000	0.000	0.985
C2	0.000	0.000	-0.661
N3	0.000	0.000	-1.824

	Cl1	C2	N3
Cl1		1.6456	2.8088
C2	1.6456		1.1632
N3	2.8088	1.1632

Number	Element	Mulliken
1	Cl	0.185
2	C	0.210
3	N	-0.395

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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	x	y	z
x	1.886	-0.000	-0.002
y	-0.000	1.890	0.000
z	-0.002	0.000	5.823

<r²>	57.373
(<r²>)^1/2	7.575