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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	-100.374424
Energy at 298.15K	-100.373452
HF Energy	-100.374424
Nuclear repulsion energy	27.548727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2249	2154	13.39
2	Σ	637	610	113.82
3	Π	161	154	42.39
3	Π	161	154	42.39

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.072
C2	0.000	0.000	-0.152
N3	0.000	0.000	1.018

	Li1	C2	N3
Li1		1.9194	3.0898
C2	1.9194		1.1704
N3	3.0898	1.1704

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

using model chemistry: B3LYPultrafine/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	-100.380571
Energy at 298.15K	-100.379854
HF Energy	-100.380571
Nuclear repulsion energy	29.173530

	hartrees
Energy at 0K	-100.376836
Energy at 298.15K
HF Energy	-100.376836
Nuclear repulsion energy	28.239440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2152	2061	167.88
2	Σ	730	699	140.24
3	Π	53i	50i	32.52
3	Π	53i	50i	32.52

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	0.456
2	C	-0.021
3	N	-0.435

	x	y	z	Total
	0.000	0.000	-8.734	8.734
CHELPG
AIM
ESP

<r²>	25.886
(<r²>)^1/2	5.088