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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	-100.345632
Energy at 298.15K	-100.344629
HF Energy	-100.345632
Nuclear repulsion energy	27.333965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2154	2136	19.58
2	Σ	626	621	102.40
3	Π	153	152	42.27
3	Π	153	152	42.28

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.079
C2	0.000	0.000	-0.157
N3	0.000	0.000	1.025

	Li1	C2	N3
Li1		1.9223	3.1045
C2	1.9223		1.1822
N3	3.1045	1.1822

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

using model chemistry: BLYP/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	-100.351584
Energy at 298.15K	-100.350875
HF Energy	-100.351584
Nuclear repulsion energy	28.985917

	hartrees
Energy at 0K	-100.346803
Energy at 298.15K
HF Energy	-100.346803
Nuclear repulsion energy	28.019052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2065	2048	147.52
2	Σ	714	708	121.41
3	Π	65i	64i	30.43
3	Π	65i	64i	30.43

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	0.418
2	C	0.003
3	N	-0.421

	x	y	z	Total
	0.000	0.000	-8.482	8.482
CHELPG
AIM
ESP

	x	y	z
x	2.646	0.000	0.001
y	0.000	2.645	-0.000
z	0.001	-0.000	5.031