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

	hartrees
Energy at 0K	-100.380743
Energy at 298.15K	-100.379856
HF Energy	-100.380743
Nuclear repulsion energy	27.415972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2206	2124	7.19
2	Σ	625	601	125.64
3	Π	189	182	43.57
3	Π	189	182	43.57

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.083
C2	0.000	0.000	-0.152
N3	0.000	0.000	1.023

	Li1	C2	N3
Li1		1.9302	3.1060
C2	1.9302		1.1757
N3	3.1060	1.1757

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

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

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	-100.381566
Energy at 298.15K	-100.380710
HF Energy	-100.381566
Nuclear repulsion energy	28.990731

	hartrees
Energy at 0K	-100.384134
Energy at 298.15K	-100.383108
HF Energy	-100.384134
Nuclear repulsion energy	28.146969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2122	2042	163.91
2	Σ	708	681	156.13
3	Π	132	127	36.18
3	Π	132	127	36.18

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	0.087
2	C	0.327
3	N	-0.414

	x	y	z	Total
	0.000	0.000	-9.286	9.286
CHELPG
AIM
ESP

<r²>	26.270
(<r²>)^1/2	5.125