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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	-100.131296
Energy at 298.15K	-100.130294
HF Energy	-99.778062
Nuclear repulsion energy	27.418383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2078	1953	28.84
2	Σ	635	597	109.65
3	Π	150	141	39.59
3	Π	150	141	39.59

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.064
C2	0.000	0.000	-0.160
N3	0.000	0.000	1.021

	Li1	C2	N3
Li1		1.9037	3.0851
C2	1.9037		1.1814
N3	3.0851	1.1814

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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	-100.136981
Energy at 298.15K	-100.136278
HF Energy	-99.787836
Nuclear repulsion energy	29.129041

	hartrees
Energy at 0K	-100.133085
Energy at 298.15K	-100.131932
HF Energy	-99.791244
Nuclear repulsion energy	28.236623

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

	Li1	C2	N3
Li1		2.1543	1.8453
C2	2.1543		1.1887
N3	1.8453	1.1887

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.857		Li1	N3	C2	87.684
C2	Li1	N3	33.459

	Li1	C2	N3
Li1		2.9559	1.7695
C2	2.9559		1.1864
N3	1.7695	1.1864