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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	-99.789906
Energy at 298.15K	-99.788974
HF Energy	-99.789906
Nuclear repulsion energy	27.811665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2206	2206	15.73
2	Σ	642	642	115.04
3	Π	168	168	36.50
3	Π	168	168	36.50

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.044
C2	0.000	0.000	-0.154
N3	0.000	0.000	1.008

	Li1	C2	N3
Li1		1.8898	3.0516
C2	1.8898		1.1618
N3	3.0516	1.1618

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

using model chemistry: LSDA/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	-99.793959
Energy at 298.15K	-99.793269
HF Energy	-99.793959
Nuclear repulsion energy	29.629395

	hartrees
Energy at 0K	-99.793585
Energy at 298.15K	-99.792493
HF Energy	-99.793585
Nuclear repulsion energy	28.581008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2126	2126	145.82
2	Σ	731	731	145.57
3	Π	108	108	23.39
3	Π	108	108	23.39

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	0.392
2	C	-0.205
3	N	-0.187

	x	y	z	Total
	0.000	0.000	-8.807	8.807
CHELPG
AIM
ESP

<r²>	25.620
(<r²>)^1/2	5.062