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	hartrees
Energy at 0K	-553.005316
Energy at 298.15K	-553.004936
Nuclear repulsion energy	73.497704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2200	2203	35.04
2	Σ	706	707	9.82
3	Π	379	380	1.29
3	Π	379	380	1.31

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.000	0.000	0.995
C2	0.000	0.000	-0.667
N3	0.000	0.000	-1.846

	Cl1	C2	N3
Cl1		1.6620	2.8408
C2	1.6620		1.1788
N3	2.8408	1.1788

Number	Element	Mulliken
1	Cl	0.105
2	C	-0.045
3	N	-0.060

All results from a given calculation for ClCN (chlorocyanogen)

using model chemistry: BLYP/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	1.910	0.000	0.001
y	0.000	1.907	0.001
z	0.001	0.001	6.004

<r²>	0.000
(<r²>)^1/2	0.000