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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	-100.372068
Energy at 298.15K	-100.371111
HF Energy	-100.372068
Nuclear repulsion energy	27.446589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2222	2130	12.28
2	Σ	634	608	111.69
3	Π	165	158	44.20
3	Π	165	158	44.20

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.080
C2	0.000	0.000	-0.153
N3	0.000	0.000	1.022

	Li1	C2	N3
Li1		1.9273	3.1019
C2	1.9273		1.1746
N3	3.1019	1.1746

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

using model chemistry: TPSSh/6-31G**

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	-100.376851
Energy at 298.15K	-100.376126
HF Energy	-100.376851
Nuclear repulsion energy	29.080198

	hartrees
Energy at 0K	-100.373604
Energy at 298.15K
HF Energy	-100.373604
Nuclear repulsion energy	28.139936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2129	2041	157.38
2	Σ	722	692	138.33
3	Π	24i	23i	33.67
3	Π	24i	23i	33.67

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	0.484
2	C	-0.045
3	N	-0.440

	x	y	z	Total
	0.000	0.000	-8.797	8.797
CHELPG
AIM
ESP

<r²>	25.967
(<r²>)^1/2	5.096