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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	-100.262640
Energy at 298.15K	-100.261705
HF Energy	-100.262640
Nuclear repulsion energy	27.522784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2243	2158	7.29
2	Σ	622	598	127.34
3	Π	171	165	34.11
3	Π	171	165	34.12

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.078
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.020

	Li1	C2	N3
Li1		1.9278	3.0979
C2	1.9278		1.1701
N3	3.0979	1.1701

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	-100.265670
Energy at 298.15K	-100.264873
HF Energy	-100.265670
Nuclear repulsion energy	29.124934

	hartrees
Energy at 0K	-100.267022
Energy at 298.15K	-100.265929
HF Energy	-100.267022
Nuclear repulsion energy	28.268761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2160	2079	173.84
2	Σ	711	684	164.12
3	Π	110	106	26.15
3	Π	110	106	26.15

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	0.146
2	C	0.301
3	N	-0.447

	x	y	z	Total
	0.000	0.000	-9.279	9.279
CHELPG
AIM
ESP

<r²>	26.137
(<r²>)^1/2	5.112