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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	-100.274066
Energy at 298.15K	-100.273131
HF Energy	-100.274066
Nuclear repulsion energy	27.556513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2158	2132	14.27
2	Σ	627	619	116.16
3	Π	172	170	38.92
3	Π	172	170	38.92

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.062
C2	0.000	0.000	-0.154
N3	0.000	0.000	1.016

	Li1	C2	N3
Li1		1.9087	3.0779
C2	1.9087		1.1693
N3	3.0779	1.1693

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

using model chemistry: PBEPBE/Def2TZVPP

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	-100.276063
Energy at 298.15K	-100.275342
HF Energy	-100.276063
Nuclear repulsion energy	29.304551

	hartrees
Energy at 0K	-100.276506
Energy at 298.15K	-100.275394
HF Energy	-100.276506
Nuclear repulsion energy	28.304577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2080	2055	145.35
2	Σ	707	698	148.15
3	Π	106	105	26.77
3	Π	106	105	26.77

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	0.782
2	C	-0.634
3	N	-0.148

	x	y	z	Total
	0.000	0.000	-8.940	8.940
CHELPG
AIM
ESP

<r²>	25.988
(<r²>)^1/2	5.098