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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	-100.327167
Energy at 298.15K	-100.326207
HF Energy	-100.327167
Nuclear repulsion energy	27.585597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2281	2166	9.34
2	Σ	637	605	115.80
3	Π	165	156	43.53
3	Π	165	156	43.54

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.075
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.017

	Li1	C2	N3
Li1		1.9255	3.0925
C2	1.9255		1.1670
N3	3.0925	1.1670

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

using model chemistry: B1B95/6-31G*

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	-100.333134
Energy at 298.15K	-100.332438
HF Energy	-100.333134
Nuclear repulsion energy	29.237743

	hartrees
Energy at 0K	-100.329119
Energy at 298.15K
HF Energy	-100.329119
Nuclear repulsion energy	28.262615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2183	2072	164.07
2	Σ	734	696	146.39
3	Π	35i	34i	33.83
3	Π	35i	34i	33.83

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	0.477
2	C	-0.043
3	N	-0.433

	x	y	z	Total
	0.000	0.000	-8.879	8.879
CHELPG
AIM
ESP

	x	y	z
x	2.302	0.000	-0.000
y	0.000	2.302	0.000
z	-0.000	0.000	4.307