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	hartrees
Energy at 0K	-100.416472
Energy at 298.15K	-100.415547
HF Energy	-100.416472
Nuclear repulsion energy	27.786906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2236	2161	12.15
2	Σ	636	615	121.95
3	Π	172	166	35.98
3	Π	172	166	35.98

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.055
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.010

	Li1	C2	N3
Li1		1.9044	3.0645
C2	1.9044		1.1601
N3	3.0645	1.1601

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: B3LYP/cc-pVTZ

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	0.367
2	C	-0.240
3	N	-0.128

	x	y	z	Total
	0.000	0.000	-8.957	8.957
CHELPG
AIM
ESP

<r²>	25.707
(<r²>)^1/2	5.070