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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	-100.274410
Energy at 298.15K	-100.273465
HF Energy	-100.274410
Nuclear repulsion energy	27.573969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2155	2155	17.07
2	Σ	628	628	112.51
3	Π	167	167	37.10
3	Π	167	167	37.13

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.063
C2	0.000	0.000	-0.155
N3	0.000	0.000	1.017

	Li1	C2	N3
Li1		1.9085	3.0798
C2	1.9085		1.1713
N3	3.0798	1.1713

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

using model chemistry: PBEPBE/cc-pCVTZ

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	-100.277549
Energy at 298.15K	-100.276831
HF Energy	-100.277549
Nuclear repulsion energy	29.308000

	hartrees
Energy at 0K	-100.277386
Energy at 298.15K	-100.276275
HF Energy	-100.277386
Nuclear repulsion energy	28.319161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2074	2074	147.03
2	Σ	711	711	141.86
3	Π	105	105	23.72
3	Π	105	105	23.72

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	0.414
2	C	-0.211
3	N	-0.203

	x	y	z	Total
	0.000	0.000	-8.811	8.811
CHELPG
AIM
ESP

	x	y	z
x	2.918	0.000	0.000
y	0.000	2.920	0.001
z	0.000	0.001	4.678