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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2354	2293	0.44
2	Σ	566	551	173.55
3	Π	202	197	54.81
3	Π	202	197	54.81

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.057
C2	0.000	0.000	-0.153
N3	0.000	0.000	1.013

	Li1	C2	N3
Li1		1.9034	3.0695
C2	1.9034		1.1661
N3	3.0695	1.1661

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

	hartrees
Energy at 0K
Energy at 298.15K	-0.138062
HF Energy	-0.138062
Nuclear repulsion energy	18.579200

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

using model chemistry: PM3

States and conformations

Conformer 1 (C*V LiCN)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	Li1	C2	N3
Li1		2.1739	1.8717
C2	2.1739		1.1867
N3	1.8717	1.1867