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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	-98.627757
Energy at 298.15K	-98.626813
HF Energy	-98.439856
Nuclear repulsion energy	26.642251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1848	1643	229.04
2	Σ	739	657	68.29
3	Π	182	162	44.80
3	Π	182	162	44.80

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.043
C2	0.000	0.000	-0.198
N3	0.000	0.000	1.045

	Li1	C2	N3
Li1		1.8454	3.0883
C2	1.8454		1.2429
N3	3.0883	1.2429

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

using model chemistry: MP2=FULL/STO-3G

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	-98.630280
Energy at 298.15K	-98.629793
HF Energy	-98.455165
Nuclear repulsion energy	29.175721

	hartrees
Energy at 0K	-98.612516
Energy at 298.15K	-98.611140
HF Energy	-98.456375
Nuclear repulsion energy	27.773247

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		2.0439	1.7893
C2	2.0439		1.2378
N3	1.7893	1.2378

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	60.285		Li1	N3	C2	82.789
C2	Li1	N3	36.927

	Li1	C2	N3
Li1		2.9251	1.6849
C2	2.9251		1.2402
N3	1.6849	1.2402