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	hartrees
Energy at 0K	-99.751040
Energy at 298.15K	-99.750184
HF Energy	-99.751040
Nuclear repulsion energy	27.237768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2120	2120	22.09
2	Σ	638	638	94.99
3	Π	197	197	49.27
3	Π	197	197	49.27

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.090
C2	0.000	0.000	-0.156
N3	0.000	0.000	1.029

	Li1	C2	N3
Li1		1.9334	3.1188
C2	1.9334		1.1855
N3	3.1188	1.1855

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

All results from a given calculation for LiCN (lithium cyanide)

using model chemistry: B97D3/3-21G*

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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Number	Element	Mulliken
1	Li	0.498
2	C	-0.047
3	N	-0.451

	x	y	z	Total
	0.000	0.000	-8.468	8.468
CHELPG
AIM
ESP

<r²>	26.475
(<r²>)^1/2	5.145