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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	-100.388378
Energy at 298.15K	-100.387487
HF Energy	-100.388378
Nuclear repulsion energy	27.498047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2149	2143	14.01
2	Σ	618	617	119.58
3	Π	187	187	41.05
3	Π	187	187	41.05

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.075
C2	0.000	0.000	-0.152
N3	0.000	0.000	1.020

	Li1	C2	N3
Li1		1.9230	3.0956
C2	1.9230		1.1725
N3	3.0956	1.1725

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

using model chemistry: BLYP/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	-100.387544
Energy at 298.15K	-100.386768
HF Energy	-100.387544
Nuclear repulsion energy	29.149550

	hartrees
Energy at 0K	-100.390656
Energy at 298.15K	-100.389612
HF Energy	-100.390656
Nuclear repulsion energy	28.187711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2072	2066	141.13
2	Σ	688	686	155.70
3	Π	128	128	33.11
3	Π	128	128	33.11

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	0.481
2	C	-0.386
3	N	-0.094

	x	y	z	Total
	0.000	0.000	-9.003	9.003
CHELPG
AIM
ESP

<r²>	26.208
(<r²>)^1/2	5.119