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	hartrees
Energy at 0K	-551.761150
Energy at 298.15K	-551.760922
HF Energy	-551.761150
Nuclear repulsion energy	75.225394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2602	2338	49.44
2	Σ	802	720	2.90
3	Π	445	400	7.97
3	Π	445	400	7.97

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.000	0.000	0.975
C2	0.000	0.000	-0.665
N3	0.000	0.000	-1.798

	Cl1	C2	N3
Cl1		1.6397	2.7735
C2	1.6397		1.1339
N3	2.7735	1.1339

Number	Element	Mulliken
1	Cl	0.190
2	C	0.207
3	N	-0.397

All results from a given calculation for ClCN (chlorocyanogen)

using model chemistry: HF/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

	z	Total
	2.765	2.765
CHELPG	2.591	2.591
AIM	-2.075	2.075
ESP	2.654	2.654

<r²>	56.714
(<r²>)^1/2	7.531