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	hartrees
Energy at 0K	-100.355545
Energy at 298.15K	-100.354568
HF Energy	-100.355545
Nuclear repulsion energy	27.488075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2251	2155	5.02
2	Σ	583	558	135.41
3	Π	165	158	34.09
3	Π	165	158	34.10

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.091
C2	0.000	0.000	-0.147
N3	0.000	0.000	1.022

	Li1	C2	N3
Li1		1.9437	3.1124
C2	1.9437		1.1687
N3	3.1124	1.1687

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-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	0.164
2	C	0.226
3	N	-0.390

	x	y	z	Total
	0.000	0.000	-9.479	9.479
CHELPG
AIM
ESP

	x	y	z
x	3.125	0.000	0.000
y	0.000	3.125	-0.000
z	0.000	-0.000	4.662

<r²>	26.246
(<r²>)^1/2	5.123