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	hartrees
Energy at 0K	-99.810169
Energy at 298.15K	-99.809297
HF Energy	-99.810169
Nuclear repulsion energy	28.058151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2435	2213	0.76
2	Σ	635	577	139.44
3	Π	190	173	32.26
3	Π	190	173	32.26

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.068
C2	0.000	0.000	-0.136
N3	0.000	0.000	1.003

	Li1	C2	N3
Li1		1.9311	3.0705
C2	1.9311		1.1394
N3	3.0705	1.1394

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/6-311+G(3df,2p)

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	0.580
2	C	0.345
3	N	-0.925

	x	y	z	Total
	0.000	0.000	-9.592	9.592
CHELPG
AIM
ESP

<r²>	25.639
(<r²>)^1/2	5.064