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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	-100.069460
Energy at 298.15K	-100.068441
HF Energy	-99.780208
Nuclear repulsion energy	27.392059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2289	2152	9.42
2	Σ	610	574	116.63
3	Π	148	139	49.25
3	Π	148	139	49.25

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.096
C2	0.000	0.000	-0.148
N3	0.000	0.000	1.025

	Li1	C2	N3
Li1		1.9478	3.1212
C2	1.9478		1.1734
N3	3.1212	1.1734

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

using model chemistry: MP3=FULL/cc-pVDZ

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	-100.075681
Energy at 298.15K	-100.074858
HF Energy	-99.789766
Nuclear repulsion energy	28.872310

	hartrees
Energy at 0K	-100.074569
Energy at 298.15K	-100.073158
HF Energy	-99.792141
Nuclear repulsion energy	28.093147

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		2.1880	1.8608
C2	2.1880		1.1864
N3	1.8608	1.1864

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.245		Li1	N3	C2	88.924
C2	Li1	N3	32.830

	Li1	C2	N3
Li1		2.9890	1.8032
C2	2.9890		1.1858
N3	1.8032	1.1858