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	hartrees
Energy at 0K	-100.385037
Energy at 298.15K	-100.384111
HF Energy	-100.385037
Nuclear repulsion energy	27.776152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2270	2270	5.43
2	Σ	637	637	131.28
3	Π	173	173	34.05
3	Π	173	173	34.05

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.070
C2	0.000	0.000	-0.145
N3	0.000	0.000	1.011

	Li1	C2	N3
Li1		1.9247	3.0811
C2	1.9247		1.1563
N3	3.0811	1.1563

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: wB97X-D/aug-cc-pVQZ

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	0.501
2	C	0.103
3	N	-0.604

	x	y	z	Total
	0.000	0.000	-9.341	9.341
CHELPG
AIM
ESP

<r²>	25.811
(<r²>)^1/2	5.080