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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	-100.302676
Energy at 298.15K	-100.301853
HF Energy	-100.302676
Nuclear repulsion energy	27.407558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2211	2093	8.67
2	Σ	652	617	117.83
3	Π	206	195	48.79
3	Π	206	195	48.79

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.069
C2	0.000	0.000	-0.158
N3	0.000	0.000	1.022

	Li1	C2	N3
Li1		1.9105	3.0911
C2	1.9105		1.1805
N3	3.0911	1.1805

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

using model chemistry: mPW1PW91/6-31G

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	-100.306723
Energy at 298.15K	-100.305972
HF Energy	-100.306723
Nuclear repulsion energy	28.116980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2121	2008	158.60
2	Σ	748	708	144.77
3	Π	152	144	46.35
3	Π	152	144	46.35

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	0.581
2	C	-0.181
3	N	-0.401

	x	y	z	Total
	0.000	0.000	-8.911	8.911
CHELPG
AIM
ESP

<r²>	25.970
(<r²>)^1/2	5.096