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	hartrees
Energy at 0K	-99.020561
Energy at 298.15K	-99.019570
HF Energy	-99.020561
Nuclear repulsion energy	26.920672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2114	2114	186.98
2	Σ	701	701	61.81
3	Π	171	171	41.02
3	Π	171	171	41.02

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.048
C2	0.000	0.000	-0.185
N3	0.000	0.000	1.036

	Li1	C2	N3
Li1		1.8638	3.0845
C2	1.8638		1.2207
N3	3.0845	1.2207

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/STO-3G

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	0.217
2	C	-0.009
3	N	-0.208

	x	y	z	Total
	0.000	0.000	-6.574	6.574
CHELPG
AIM
ESP

<r²>	25.873
(<r²>)^1/2	5.087