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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	-99.669560
Energy at 298.15K	-99.668721
HF Energy	-99.669560
Nuclear repulsion energy	27.269063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2121	2023	23.39
2	Σ	656	626	91.79
3	Π	200	190	50.63
3	Π	200	190	50.63

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.076
C2	0.000	0.000	-0.161
N3	0.000	0.000	1.027

	Li1	C2	N3
Li1		1.9150	3.1027
C2	1.9150		1.1877
N3	3.1027	1.1877

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

using model chemistry: PBEPBE/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	-99.651687
Energy at 298.15K
HF Energy	-99.651687
Nuclear repulsion energy	25.632664

	hartrees
Energy at 0K	-99.676670
Energy at 298.15K	-99.675589
HF Energy	-99.676670
Nuclear repulsion energy	28.051188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2032	1938	134.90
2	Σ	761	725	117.26
3	Π	110	105	34.43
3	Π	110	105	34.43

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	0.483
2	C	-0.047
3	N	-0.435

	x	y	z	Total
	0.000	0.000	-8.283	8.283
CHELPG
AIM
ESP

<r²>	26.370
(<r²>)^1/2	5.135