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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	-100.384730
Energy at 298.15K	-100.383837
HF Energy	-100.384730
Nuclear repulsion energy	27.499934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2230	2150	6.71
2	Σ	626	604	129.80
3	Π	187	180	41.33
3	Π	187	180	41.33

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.077
C2	0.000	0.000	-0.152
N3	0.000	0.000	1.020

	Li1	C2	N3
Li1		1.9256	3.0975
C2	1.9256		1.1719
N3	3.0975	1.1719

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

using model chemistry: B3LYP/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	-100.388800
Energy at 298.15K
HF Energy	-100.388800
Nuclear repulsion energy	28.345125

	hartrees
Energy at 0K	-100.389152
Energy at 298.15K	-100.388132
HF Energy	-100.389152
Nuclear repulsion energy	28.223087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2144	2067	172.51
2	Σ	710	685	159.57
3	Π	133	129	36.71
3	Π	133	129	36.73

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	0.098
2	C	0.361
3	N	-0.458

	x	y	z	Total
	0.000	0.000	-9.312	9.312
CHELPG
AIM
ESP

<r²>	26.258
(<r²>)^1/2	5.124