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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	-100.269537
Energy at 298.15K	-100.268560
HF Energy	-100.170330
Nuclear repulsion energy	27.399132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2174	2064	18.57
2	Σ	635	603	113.96
3	Π	159	151	43.36
3	Π	159	151	43.36

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.079
C2	0.000	0.000	-0.154
N3	0.000	0.000	1.023

	Li1	C2	N3
Li1		1.9247	3.1026
C2	1.9247		1.1779
N3	3.1026	1.1779

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

using model chemistry: B2PLYP/6-31G*

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	-100.275244
Energy at 298.15K	-100.274539
HF Energy	-100.177248
Nuclear repulsion energy	29.057807

	hartrees
Energy at 0K	-100.270628
Energy at 298.15K
HF Energy	-100.175346
Nuclear repulsion energy	28.118355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2110	2003	136.72
2	Σ	725	688	143.45
3	Π	40i	38i	32.75
3	Π	40i	38i	32.75

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	0.462
2	C	-0.050
3	N	-0.412

	x	y	z	Total
	0.000	0.000	-8.817	8.817
CHELPG
AIM
ESP

<r²>	26.041
(<r²>)^1/2	5.103