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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V LiCN	¹Σ
1	2	yes	CS	¹A^'
1	3	no	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-100.234028
Energy at 298.15K	-100.233074
HF Energy	-100.234028
Nuclear repulsion energy	27.555662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2275	2168	10.23
2	Σ	637	607	115.84
3	Π	165	157	43.94
3	Π	165	157	43.94

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.075
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.018

	Li1	C2	N3
Li1		1.9248	3.0936
C2	1.9248		1.1688
N3	3.0936	1.1688

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

using model chemistry: PBE1PBE/6-31G**

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	-100.239543
Energy at 298.15K	-100.238831
HF Energy	-100.239543
Nuclear repulsion energy	29.197293

	hartrees
Energy at 0K	-100.235722
Energy at 298.15K
HF Energy	-100.235722
Nuclear repulsion energy	28.248948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2178	2076	164.97
2	Σ	729	695	145.09
3	Π	31i	29i	34.05
3	Π	31i	29i	34.05

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	0.485
2	C	-0.051
3	N	-0.435

	x	y	z	Total
	0.000	0.000	-8.854	8.854
CHELPG
AIM
ESP

<r²>	25.848
(<r²>)^1/2	5.084