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	hartrees
Energy at 0K	-551.832960
Energy at 298.15K	-551.832761
Nuclear repulsion energy	75.556871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2569	2338	57.71
2	Σ	795	723	3.30
3	Π	456	415	6.26
3	Π	456	415	6.26

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.000	0.000	0.971
C2	0.000	0.000	-0.663
N3	0.000	0.000	-1.790

	Cl1	C2	N3
Cl1		1.6344	2.7611
C2	1.6344		1.1267
N3	2.7611	1.1267

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Cl	0.051	0.054	0.010	0.092
2	C	-0.013	0.379	1.386	0.301
3	N	-0.039	-0.433	-1.399	-0.394

All results from a given calculation for ClCN (chlorocyanogen)

using model chemistry: HF/cc-pVTZ

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	Total
	0.000	0.000	2.966	2.966
CHELPG
AIM	0.000	0.000	-1.845	1.845
ESP	0.000	0.000	2.857	2.857

<r²>	56.366
(<r²>)^1/2	7.508