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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	-99.672741
Energy at 298.15K	-99.671946
HF Energy	-99.672741
Nuclear repulsion energy	27.497985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2227	2137	16.52
2	Σ	668	641	104.64
3	Π	212	204	50.31
3	Π	212	204	50.31

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.069
C2	0.000	0.000	-0.155
N3	0.000	0.000	1.019

	Li1	C2	N3
Li1		1.9134	3.0881
C2	1.9134		1.1746
N3	3.0881	1.1746

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

using model chemistry: PBE1PBE/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	-99.623787
Energy at 298.15K
HF Energy	-99.623787
Nuclear repulsion energy	24.986877

	hartrees
Energy at 0K	-99.681943
Energy at 298.15K	-99.680949
HF Energy	-99.681943
Nuclear repulsion energy	28.292465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2129	2043	150.42
2	Σ	782	751	136.62
3	Π	133	128	38.11
3	Π	133	128	38.11

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	0.534
2	C	-0.071
3	N	-0.463

	x	y	z	Total
	0.000	0.000	-8.580	8.580
CHELPG
AIM
ESP

<r²>	26.010
(<r²>)^1/2	5.100