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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V LiCN	¹Σ
1	2	no	CS	¹A^'
1	3	yes	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-100.378827
Energy at 298.15K	-100.377862
HF Energy	-100.378827
Nuclear repulsion energy	27.530509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2142	2134	20.67
2	Σ	630	627	110.12
3	Π	161	161	42.15
3	Π	161	161	42.15

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.063
C2	0.000	0.000	-0.156
N3	0.000	0.000	1.018

	Li1	C2	N3
Li1		1.9071	3.0812
C2	1.9071		1.1741
N3	3.0812	1.1741

All results from a given calculation for LiCN (lithium cyanide)

using model chemistry: BLYP/6-311G**

States and conformations

Conformer 1 (C*V LiCN)

Conformer 2 (CS)

Conformer 3 (C*V LiNC)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-100.382725
Energy at 298.15K	-100.381974
HF Energy	-100.382725
Nuclear repulsion energy	29.196478

	hartrees
Energy at 0K	-100.383335
Energy at 298.15K	-100.382238
HF Energy	-100.383335
Nuclear repulsion energy	28.245396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2061	2053	163.30
2	Σ	715	713	139.64
3	Π	109	109	27.15
3	Π	109	109	27.15

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

Number	Element	Mulliken
1	Li	0.529
2	C	-0.264
3	N	-0.265

	x	y	z	Total
	0.000	0.000	-8.666	8.666
CHELPG
AIM
ESP

<r²>	26.051
(<r²>)^1/2	5.104