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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	-99.799532
Energy at 298.15K	-99.798654
HF Energy	-99.799532
Nuclear repulsion energy	28.020986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2447	2223	2.46
2	Σ	641	582	133.23
3	Π	187	170	41.25
3	Π	187	170	41.25

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.067
C2	0.000	0.000	-0.138
N3	0.000	0.000	1.004

	Li1	C2	N3
Li1		1.9289	3.0707
C2	1.9289		1.1419
N3	3.0707	1.1419

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

using model chemistry: HF/6-311G**

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	-99.809644
Energy at 298.15K	-99.808843
HF Energy	-99.809644
Nuclear repulsion energy	28.763727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2325	2113	246.78
2	Σ	742	674	173.64
3	Π	121	110	35.80
3	Π	121	110	35.80

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	0.660
2	C	-0.290
3	N	-0.370

	x	y	z	Total
	0.000	0.000	-9.395	9.395
CHELPG
AIM
ESP

<r²>	25.557
(<r²>)^1/2	5.055