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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	-100.330426
Energy at 298.15K	-100.329500
HF Energy	-100.212734
Nuclear repulsion energy	27.649324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2161	2161	18.39
2	Σ	635	635	120.97
3	Π	172	172	36.69
3	Π	172	172	36.69

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.062
C2	0.000	0.000	-0.153
N3	0.000	0.000	1.014

	Li1	C2	N3
Li1		1.9092	3.0760
C2	1.9092		1.1668
N3	3.0760	1.1668

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

using model chemistry: B2PLYP/cc-pCVTZ

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	-100.333812
Energy at 298.15K	-100.333067
HF Energy	-100.217788
Nuclear repulsion energy	29.343446

	hartrees
Energy at 0K	-100.334515
Energy at 298.15K	-100.333419
HF Energy	-100.220576
Nuclear repulsion energy	28.424107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2101	2101	136.58
2	Σ	720	720	153.77
3	Π	108	108	24.57
3	Π	108	108	24.57

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	0.462
2	C	-0.250
3	N	-0.212

	x	y	z	Total
	0.000	0.000	-9.014	9.014
CHELPG
AIM
ESP

<r²>	25.835
(<r²>)^1/2	5.083