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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	-100.409747
Energy at 298.15K	-100.408885
HF Energy	-100.409747
Nuclear repulsion energy	27.632940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2216	2135	9.86
2	Σ	631	608	123.09
3	Π	194	187	42.84
3	Π	194	187	42.84

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.069
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.016

	Li1	C2	N3
Li1		1.9193	3.0849
C2	1.9193		1.1656
N3	3.0849	1.1656

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

using model chemistry: TPSSh/TZVP

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	-100.408423
Energy at 298.15K	-100.407657
HF Energy	-100.408423
Nuclear repulsion energy	29.294563

	hartrees
Energy at 0K	-100.411667
Energy at 298.15K	-100.410645
HF Energy	-100.411667
Nuclear repulsion energy	28.327673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2132	2055	153.70
2	Σ	700	674	161.88
3	Π	133	128	35.84
3	Π	133	128	35.84

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	0.529
2	C	-0.415
3	N	-0.115

	x	y	z	Total
	0.000	0.000	-9.121	9.121
CHELPG
AIM
ESP

<r²>	25.885
(<r²>)^1/2	5.088