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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	-100.273362
Energy at 298.15K	-100.272427
HF Energy	-100.273362
Nuclear repulsion energy	27.743685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2258	2169	11.71
2	Σ	639	613	119.89
3	Π	169	162	42.92
3	Π	169	162	42.92

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.058
C2	0.000	0.000	-0.151
N3	0.000	0.000	1.011

	Li1	C2	N3
Li1		1.9079	3.0697
C2	1.9079		1.1617
N3	3.0697	1.1617

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

using model chemistry: HSEh1PBE/6-311G**

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	-100.277638
Energy at 298.15K	-100.276890
HF Energy	-100.277638
Nuclear repulsion energy	29.417810

	hartrees
Energy at 0K	-100.278108
Energy at 298.15K	-100.277021
HF Energy	-100.278108
Nuclear repulsion energy	28.468911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2166	2081	178.15
2	Σ	728	700	155.92
3	Π	110	106	29.73
3	Π	110	106	29.73

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	0.594
2	C	-0.284
3	N	-0.310

	x	y	z	Total
	0.000	0.000	-8.918	8.918
CHELPG
AIM
ESP

<r²>	25.680
(<r²>)^1/2	5.068