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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	-100.393920
Energy at 298.15K	-100.392985
HF Energy	-100.393920
Nuclear repulsion energy	27.510295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2218	2152	8.26
2	Σ	622	603	128.25
3	Π	171	166	33.37
3	Π	171	166	33.37

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.076
C2	0.000	0.000	-0.152
N3	0.000	0.000	1.020

	Li1	C2	N3
Li1		1.9241	3.0957
C2	1.9241		1.1716
N3	3.0957	1.1716

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

using model chemistry: B3LYPultrafine/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	-100.396602
Energy at 298.15K	-100.395725
HF Energy	-100.396602
Nuclear repulsion energy	29.030430

	hartrees
Energy at 0K	-100.399092
Energy at 298.15K	-100.398029
HF Energy	-100.399092
Nuclear repulsion energy	28.254135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2137	2074	173.49
2	Σ	710	689	163.12
3	Π	119	116	26.58
3	Π	119	116	26.58

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	0.128
2	C	0.269
3	N	-0.397

	x	y	z	Total
	0.000	0.000	-9.268	9.268
CHELPG
AIM
ESP

<r²>	26.207
(<r²>)^1/2	5.119