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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	-100.291903
Energy at 298.15K	-100.290967
HF Energy	-100.189307
Nuclear repulsion energy	27.320949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2136	2136	13.25
2	Σ	618	618	127.56
3	Π	172	172	34.57
3	Π	172	172	34.57

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.086
C2	0.000	0.000	-0.155
N3	0.000	0.000	1.026

	Li1	C2	N3
Li1		1.9316	3.1126
C2	1.9316		1.1810
N3	3.1126	1.1810

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	-100.293996
Energy at 298.15K	-100.293196
HF Energy	-100.193823
Nuclear repulsion energy	28.932485

	hartrees
Energy at 0K	-100.295634
Energy at 298.15K	-100.294556
HF Energy	-100.196925
Nuclear repulsion energy	28.087652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2085	2085	140.28
2	Σ	702	702	163.49
3	Π	116	116	26.26
3	Π	116	116	26.26

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	0.148
2	C	0.273
3	N	-0.422

	x	y	z	Total
	0.000	0.000	-9.323	9.323
CHELPG
AIM
ESP

	x	y	z
x	3.135	0.000	-0.000
y	0.000	3.135	0.000
z	-0.000	0.000	4.806