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	hartrees
Energy at 0K	-100.317674
Energy at 298.15K
HF Energy	-100.199976
Nuclear repulsion energy	27.594296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2159	2159	20.09
2	Σ	640	640	118.40
3	Π	166	166	43.38
3	Π	166	166	43.38

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.061
C2	0.000	0.000	-0.155
N3	0.000	0.000	1.016

	Li1	C2	N3
Li1		1.9058	3.0765
C2	1.9058		1.1707
N3	3.0765	1.1707

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: B2PLYP=FULLultrafine/6-311G*

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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