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

	hartrees
Energy at 0K	-100.328116
Energy at 298.15K	-100.327122
HF Energy	-100.328116
Nuclear repulsion energy	27.668579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2248	2161	12.24
2	Σ	630	606	109.98
3	Π	153	147	37.04
3	Π	153	147	37.04

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.060
C2	0.000	0.000	-0.153
N3	0.000	0.000	1.014

	Li1	C2	N3
Li1		1.9070	3.0732
C2	1.9070		1.1662
N3	3.0732	1.1662

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-100.334800
Energy at 298.15K	-100.334056
HF Energy	-100.334800
Nuclear repulsion energy	29.266197

	hartrees
Energy at 0K	-100.333864
Energy at 298.15K	-100.332756
HF Energy	-100.333864
Nuclear repulsion energy	28.397418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2155	2071	161.14
2	Σ	733	704	139.73
3	Π	105	101	25.48
3	Π	105	101	25.48

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	0.207
2	C	0.136
3	N	-0.343

	x	y	z	Total
	0.000	0.000	-8.801	8.801
CHELPG
AIM
ESP

<r²>	25.576
(<r²>)^1/2	5.057