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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	-99.764263
Energy at 298.15K	-99.763474
HF Energy	-99.764263
Nuclear repulsion energy	27.543602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2237	2136	16.20
2	Σ	675	645	106.11
3	Π	213	204	50.31
3	Π	213	204	50.31

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.068
C2	0.000	0.000	-0.154
N3	0.000	0.000	1.018

	Li1	C2	N3
Li1		1.9142	3.0860
C2	1.9142		1.1718
N3	3.0860	1.1718

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

using model chemistry: B1B95/3-21G*

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	-99.748045
Energy at 298.15K
HF Energy	-99.748045
Nuclear repulsion energy	25.987192

	hartrees
Energy at 0K	-99.773598
Energy at 298.15K	-99.772595
HF Energy	-99.773598
Nuclear repulsion energy	28.324978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2135	2039	152.22
2	Σ	770	735	137.53
3	Π	132	126	38.17
3	Π	132	126	38.17

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	0.531
2	C	-0.073
3	N	-0.458

	x	y	z	Total
	0.000	0.000	-8.600	8.600
CHELPG
AIM
ESP

<r²>	25.943
(<r²>)^1/2	5.093