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	hartrees
Energy at 0K	-552.703643
Energy at 298.15K	-552.703271
Nuclear repulsion energy	73.986866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2235	2205	40.91
2	Σ	731	721	11.34
3	Π	381	376	2.71
3	Π	381	376	2.71

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.000	0.000	0.988
C2	0.000	0.000	-0.658
N3	0.000	0.000	-1.835

	Cl1	C2	N3
Cl1		1.6455	2.8229
C2	1.6455		1.1774
N3	2.8229	1.1774

Number	Element	Mulliken
1	Cl	0.202
2	C	0.185
3	N	-0.387

All results from a given calculation for ClCN (chlorocyanogen)

using model chemistry: PBEPBE/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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<r²>	57.670
(<r²>)^1/2	7.594