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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	-15.748042
Energy at 298.15K	-15.747136
HF Energy	-15.748042
Nuclear repulsion energy	10.716434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2097	2031	6.71
2	Σ	595	576	118.95
3	Π	189	183	48.89
3	Π	189	183	48.89

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.113
C2	0.000	0.000	-0.161
N3	0.000	0.000	1.043

	Li1	C2	N3
Li1		1.9519	3.1555
C2	1.9519		1.2036
N3	3.1555	1.2036

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

using model chemistry: B3LYP/CEP-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	-15.724221
Energy at 298.15K
HF Energy	-15.724221
Nuclear repulsion energy	9.837188

	hartrees
Energy at 0K	-15.753544
Energy at 298.15K	-15.752533
HF Energy	-15.753544
Nuclear repulsion energy	10.855862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2018	1954	170.57
2	Σ	632	612	146.00
3	Π	149	144	45.83
3	Π	149	144	45.83

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	0.442
2	C	-0.568
3	N	0.125

	x	y	z	Total
	0.000	0.000	-9.390	9.390
CHELPG
AIM
ESP

<r²>	15.573
(<r²>)^1/2	3.946