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	hartrees
Energy at 0K	-552.733186
Energy at 298.15K	-552.732834
Nuclear repulsion energy	73.900233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2224	2212	40.13
2	Σ	733	729	10.68
3	Π	387	385	1.34
3	Π	387	385	1.34

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.000	0.000	0.989
C2	0.000	0.000	-0.659
N3	0.000	0.000	-1.837

	Cl1	C2	N3
Cl1		1.6475	2.8262
C2	1.6475		1.1787
N3	2.8262	1.1787

Number	Element	Mulliken
1	Cl	0.104
2	C	-0.013
3	N	-0.091

All results from a given calculation for ClCN (chlorocyanogen)

using model chemistry: PBEPBE/cc-pVDZ

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>	57.739
(<r²>)^1/2	7.599