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	hartrees
Energy at 0K	-99.817671
Energy at 298.15K	-99.816791
HF Energy	-99.817671
Nuclear repulsion energy	28.083481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2439	2439	1.29
2	Σ	638	638	137.14
3	Π	187	187	32.23
3	Π	187	187	32.23

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.066
C2	0.000	0.000	-0.136
N3	0.000	0.000	1.002

	Li1	C2	N3
Li1		1.9292	3.0676
C2	1.9292		1.1384
N3	3.0676	1.1384

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/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	0.465
2	C	-0.174
3	N	-0.292

	x	y	z	Total
	0.000	0.000	-9.534	9.534
CHELPG
AIM
ESP

<r²>	25.570
(<r²>)^1/2	5.057