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	hartrees
Energy at 0K	-99.683504
Energy at 298.15K
HF Energy	-99.607208
Nuclear repulsion energy	27.332107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2119	2119	25.64
2	Σ	666	666	99.84
3	Π	205	205	49.96
3	Π	205	205	49.96

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.074
C2	0.000	0.000	-0.159
N3	0.000	0.000	1.025

	Li1	C2	N3
Li1		1.9156	3.0994
C2	1.9156		1.1838
N3	3.0994	1.1838

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/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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