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	hartrees
Energy at 0K	-30.427351
Energy at 298.15K	-30.426983
Nuclear repulsion energy	24.376356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2302	2223	58.06
2	Σ	734	708	8.92
3	Π	385	372	0.88
3	Π	385	372	0.88

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.000	0.000	1.305
C2	0.000	0.000	-0.358
N3	0.000	0.000	-1.540

	Cl1	C2	N3
Cl1		1.6633	2.8448
C2	1.6633		1.1815
N3	2.8448	1.1815

Number	Element	Mulliken
1	Cl	0.050
2	C	-0.425
3	N	0.375

All results from a given calculation for ClCN (chlorocyanogen)

using model chemistry: B3LYP/CEP-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	1.970	0.000	-0.003
y	0.000	1.967	-0.007
z	-0.003	-0.007	6.238

<r²>	38.605
(<r²>)^1/2	6.213