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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	-99.772498
Energy at 298.15K	-99.771587
HF Energy	-99.772498
Nuclear repulsion energy	27.848844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2471	2220	1.83
2	Σ	636	572	132.32
3	Π	180	162	41.41
3	Π	180	162	41.41

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.086
C2	0.000	0.000	-0.136
N3	0.000	0.000	1.011

	Li1	C2	N3
Li1		1.9491	3.0963
C2	1.9491		1.1473
N3	3.0963	1.1473

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

using model chemistry: HF/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	-99.780582
Energy at 298.15K	-99.779746
HF Energy	-99.780582
Nuclear repulsion energy	29.155283

	hartrees
Energy at 0K	-99.780339
Energy at 298.15K	-99.779111
HF Energy	-99.780339
Nuclear repulsion energy	28.555490

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	0.537
2	C	-0.074
3	N	-0.463

	x	y	z	Total
	0.000	0.000	-9.425	9.425
CHELPG
AIM
ESP

<r²>	25.751
(<r²>)^1/2	5.075