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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	-100.253296
Energy at 298.15K	-100.252409
HF Energy	-100.253296
Nuclear repulsion energy	27.524096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2257	2155	5.76
2	Σ	627	599	129.41
3	Π	188	180	42.87
3	Π	188	180	42.87

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.079
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.020

	Li1	C2	N3
Li1		1.9284	3.0983
C2	1.9284		1.1699
N3	3.0983	1.1699

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

using model chemistry: HSEh1PBE/6-31+G**

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	-100.255112
Energy at 298.15K	-100.254272
HF Energy	-100.255112
Nuclear repulsion energy	29.104369

	hartrees
Energy at 0K	-100.257288
Energy at 298.15K	-100.256267
HF Energy	-100.257288
Nuclear repulsion energy	28.253759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2169	2071	173.04
2	Σ	713	681	161.27
3	Π	133	127	36.81
3	Π	133	127	36.81

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	0.097
2	C	0.350
3	N	-0.447

	x	y	z	Total
	0.000	0.000	-9.328	9.328
CHELPG
AIM
ESP

<r²>	26.165
(<r²>)^1/2	5.115