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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V LiCN	¹Σ
1	2	yes	CS	¹A^'
1	3	no	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-100.277877
Energy at 298.15K	-100.276812
HF Energy	-100.179273
Nuclear repulsion energy	27.317681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2157	2066	18.65
2	Σ	616	590	111.70
3	Π	133	127	46.87
3	Π	133	127	46.87

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.090
C2	0.000	0.000	-0.153
N3	0.000	0.000	1.027

	Li1	C2	N3
Li1		1.9375	3.1174
C2	1.9375		1.1799
N3	3.1174	1.1799

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

using model chemistry: B2PLYP/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	-100.284210
Energy at 298.15K	-100.283419
HF Energy	-100.187479
Nuclear repulsion energy	28.888145

	hartrees
Energy at 0K	-100.283289
Energy at 298.15K	-100.281973
HF Energy	-100.188554
Nuclear repulsion energy	28.038003

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	0.406
2	C	-0.227
3	N	-0.179

	x	y	z	Total
	0.000	0.000	-8.857	8.857
CHELPG
AIM
ESP

<r²>	26.215
(<r²>)^1/2	5.120