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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	-100.249315
Energy at 298.15K	-100.248356
HF Energy	-100.249315
Nuclear repulsion energy	27.285122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2139	2126	11.68
2	Σ	611	607	119.56
3	Π	166	165	35.16
3	Π	166	165	35.16

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.087
C2	0.000	0.000	-0.156
N3	0.000	0.000	1.028

	Li1	C2	N3
Li1		1.9312	3.1144
C2	1.9312		1.1832
N3	3.1144	1.1832

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

using model chemistry: PBEPBEultrafine/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	-100.251011
Energy at 298.15K	-100.250249
HF Energy	-100.251011
Nuclear repulsion energy	28.949634

	hartrees
Energy at 0K	-100.251811
Energy at 298.15K	-100.250701
HF Energy	-100.251811
Nuclear repulsion energy	28.024079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2067	2054	153.72
2	Σ	694	690	153.13
3	Π	108	107	25.16
3	Π	108	107	25.16

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	0.135
2	C	0.295
3	N	-0.430

	x	y	z	Total
	0.000	0.000	-9.142	9.142
CHELPG
AIM
ESP

<r²>	26.493
(<r²>)^1/2	5.147