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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	-99.783420
Energy at 298.15K	-99.782542
HF Energy	-99.783420
Nuclear repulsion energy	27.723670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2213	2188	12.34
2	Σ	635	628	120.10
3	Π	188	186	41.48
3	Π	188	186	41.48

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.056
C2	0.000	0.000	-0.152
N3	0.000	0.000	1.012

	Li1	C2	N3
Li1		1.9041	3.0678
C2	1.9041		1.1637
N3	3.0678	1.1637

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

using model chemistry: LSDA/TZVP

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	-99.783009
Energy at 298.15K	-99.782309
HF Energy	-99.783009
Nuclear repulsion energy	29.494085

	hartrees
Energy at 0K	-99.784962
Energy at 298.15K	-99.783934
HF Energy	-99.784962
Nuclear repulsion energy	28.427554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2136	2111	141.96
2	Σ	707	698	160.56
3	Π	131	129	33.76
3	Π	131	129	33.76

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	0.468
2	C	-0.374
3	N	-0.094

	x	y	z	Total
	0.000	0.000	-8.971	8.971
CHELPG
AIM
ESP

	x	y	z
x	2.322	0.000	-0.001
y	0.000	2.322	0.000
z	-0.001	0.000	4.629