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	hartrees
Energy at 0K	-99.810492
Energy at 298.15K	-99.809609
HF Energy	-99.810492
Nuclear repulsion energy	28.059686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2442	2200	1.94
2	Σ	638	575	134.61
3	Π	186	167	34.44
3	Π	186	167	34.44

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.066
C2	0.000	0.000	-0.137
N3	0.000	0.000	1.003

	Li1	C2	N3
Li1		1.9291	3.0688
C2	1.9291		1.1397
N3	3.0688	1.1397

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-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	0.501
2	C	-0.353
3	N	-0.148

	x	y	z	Total
	0.000	0.000	-9.452	9.452
CHELPG
AIM
ESP

<r²>	25.542
(<r²>)^1/2	5.054