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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	-100.414933
Energy at 298.15K	-100.414065
HF Energy	-100.414933
Nuclear repulsion energy	27.722462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2241	2159	9.57
2	Σ	631	608	126.98
3	Π	192	185	41.08
3	Π	192	185	41.08

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.065
C2	0.000	0.000	-0.149
N3	0.000	0.000	1.012

	Li1	C2	N3
Li1		1.9166	3.0777
C2	1.9166		1.1611
N3	3.0777	1.1611

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

using model chemistry: B3LYPultrafine/TZVP

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	-100.414593
Energy at 298.15K	-100.413789
HF Energy	-100.414593
Nuclear repulsion energy	29.346277

	hartrees
Energy at 0K	-100.418435
Energy at 298.15K	-100.417424
HF Energy	-100.418435
Nuclear repulsion energy	28.419043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2156	2077	160.80
2	Σ	706	680	167.09
3	Π	136	131	35.34
3	Π	136	131	35.34

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	0.507
2	C	-0.396
3	N	-0.111

	x	y	z	Total
	0.000	0.000	-9.132	9.132
CHELPG
AIM
ESP

<r²>	25.882
(<r²>)^1/2	5.087