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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	-99.207968
Energy at 298.15K	-99.207236
HF Energy	-99.207968
Nuclear repulsion energy	27.813532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2429	2192	7.17
2	Σ	674	608	124.00
3	Π	234	211	48.34
3	Π	234	211	48.34

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.075
C2	0.000	0.000	-0.142
N3	0.000	0.000	1.011

	Li1	C2	N3
Li1		1.9336	3.0860
C2	1.9336		1.1524
N3	3.0860	1.1524

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

using model chemistry: HF/3-21G*

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	-99.224462
Energy at 298.15K	-99.223763
HF Energy	-99.224462
Nuclear repulsion energy	28.624840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2301	2077	214.94
2	Σ	811	732	160.30
3	Π	170	153	47.24
3	Π	170	153	47.24

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	0.599
2	C	-0.091
3	N	-0.508

	x	y	z	Total
	0.000	0.000	-9.109	9.109
CHELPG
AIM
ESP

<r²>	25.827
(<r²>)^1/2	5.082