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	hartrees
Energy at 0K	-100.384480
Energy at 298.15K	-100.383552
HF Energy	-100.384480
Nuclear repulsion energy	27.782164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2271	2271	6.36
2	Σ	639	639	128.49
3	Π	171	171	34.97
3	Π	171	171	34.97

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.069
C2	0.000	0.000	-0.145
N3	0.000	0.000	1.011

	Li1	C2	N3
Li1		1.9240	3.0801
C2	1.9240		1.1562
N3	3.0801	1.1562

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/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	0.490
2	C	-0.207
3	N	-0.283

	x	y	z	Total
	0.000	0.000	-9.293	9.293
CHELPG
AIM
ESP

<r²>	25.767
(<r²>)^1/2	5.076