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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	-99.771426
Energy at 298.15K	-99.770629
HF Energy	-99.771426
Nuclear repulsion energy	27.510040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2229	2117	16.05
2	Σ	667	633	105.85
3	Π	212	201	50.25
3	Π	212	201	50.25

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.069
C2	0.000	0.000	-0.155
N3	0.000	0.000	1.019

	Li1	C2	N3
Li1		1.9145	3.0882
C2	1.9145		1.1737
N3	3.0882	1.1737

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

using model chemistry: mPW1PW91/3-21G*

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	-99.780802
Energy at 298.15K
HF Energy	-99.780802
Nuclear repulsion energy	28.317299

	hartrees
Energy at 0K	-99.780791
Energy at 298.15K	-99.779802
HF Energy	-99.780791
Nuclear repulsion energy	28.304834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2132	2024	148.55
2	Σ	780	741	137.77
3	Π	135	128	38.50
3	Π	135	128	38.50

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	0.540
2	C	-0.076
3	N	-0.464

	x	y	z	Total
	0.000	0.000	-8.608	8.608
CHELPG
AIM
ESP

<r²>	25.989
(<r²>)^1/2	5.098