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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	-99.007442
Energy at 298.15K	-99.006489
HF Energy	-99.007442
Nuclear repulsion energy	27.230916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2226	1970	176.97
2	Σ	726	643	77.46
3	Π	180	159	43.13
3	Π	180	159	43.13

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.029
C2	0.000	0.000	-0.181
N3	0.000	0.000	1.025

	Li1	C2	N3
Li1		1.8476	3.0532
C2	1.8476		1.2056
N3	3.0532	1.2056

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

using model chemistry: B3PW91/STO-3G

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	-99.014223
Energy at 298.15K	-99.013675
HF Energy	-99.014223
Nuclear repulsion energy	29.404071

	hartrees
Energy at 0K	-99.006801
Energy at 298.15K	-99.005617
HF Energy	-99.006801
Nuclear repulsion energy	28.053232

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	0.235
2	C	-0.017
3	N	-0.218

	x	y	z	Total
	0.000	0.000	-6.779	6.779
CHELPG
AIM
ESP

<r²>	25.373
(<r²>)^1/2	5.037