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	hartrees
Energy at 0K	-100.310726
Energy at 298.15K	-100.309719
HF Energy	-100.310726
Nuclear repulsion energy	27.292234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2169	2169	14.96
2	Σ	611	611	106.05
3	Π	153	153	43.02
3	Π	153	153	43.02

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.096
C2	0.000	0.000	-0.152
N3	0.000	0.000	1.028

	Li1	C2	N3
Li1		1.9446	3.1245
C2	1.9446		1.1799
N3	3.1245	1.1799

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: B97D3/6-31G**

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	0.454
2	C	-0.033
3	N	-0.421

	x	y	z	Total
	0.000	0.000	-8.743	8.743
CHELPG
AIM
ESP

	x	y	z
x	2.575	0.000	-0.000
y	0.000	2.575	0.000
z	-0.000	0.000	4.899

<r²>	26.295
(<r²>)^1/2	5.128