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	hartrees
Energy at 0K	-100.330545
Energy at 298.15K	-100.329570
HF Energy	-100.330545
Nuclear repulsion energy	27.252695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2140	2140	10.87
2	Σ	595	595	122.56
3	Π	164	164	34.78
3	Π	164	164	34.79

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.101
C2	0.000	0.000	-0.151
N3	0.000	0.000	1.030

	Li1	C2	N3
Li1		1.9495	3.1306
C2	1.9495		1.1811
N3	3.1306	1.1811

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/aug-cc-pVDZ

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	0.168
2	C	0.251
3	N	-0.419

	x	y	z	Total
	0.000	0.000	-9.286	9.286
CHELPG
AIM
ESP

<r²>	26.601
(<r²>)^1/2	5.158