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	hartrees
Energy at 0K	-99.799532
Energy at 298.15K	-99.798649
HF Energy	-99.799532
Nuclear repulsion energy	28.020986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2447	2094	2.46
2	Σ	641	548	133.23
3	Π	187	160	41.24
3	Π	187	160	41.24

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.067
C2	0.000	0.000	-0.138
N3	0.000	0.000	1.004

	Li1	C2	N3
Li1		1.9289	3.0707
C2	1.9289		1.1419
N3	3.0707	1.1419

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: ROHF/6-311G*

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	0.660
2	C	-0.290
3	N	-0.370

	x	y	z	Total
	0.000	0.000	-9.395	9.395
CHELPG
AIM
ESP

<r²>	25.557
(<r²>)^1/2	5.055