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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	-15.658239
Energy at 298.15K	-15.657093
HF Energy	-15.376856
Nuclear repulsion energy	10.629921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2002	1901	20.38
2	Σ	574	545	117.21
3	Π	119	113	49.05
3	Π	119	113	49.05

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.135
C2	0.000	0.000	-0.160
N3	0.000	0.000	1.052

	Li1	C2	N3
Li1		1.9742	3.1869
C2	1.9742		1.2127
N3	3.1869	1.2127

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

using model chemistry: MP2/CEP-31G*

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	-15.661881
Energy at 298.15K	-15.661095
HF Energy	-15.385149
Nuclear repulsion energy	11.008424

	hartrees
Energy at 0K	-15.656925
Energy at 298.15K
HF Energy	-15.388056
Nuclear repulsion energy	10.836169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2005	1904	93.35
2	Σ	622	590	150.31
3	Π	124i	118i	33.26
3	Π	124i	118i	33.26

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		2.1789	1.8715
C2	2.1789		1.2150
N3	1.8715	1.2150

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	59.071		Li1	N3	C2	87.088
C2	Li1	N3	33.841

	Li1	C2	N3
Li1		3.0520	1.8357
C2	3.0520		1.2163
N3	1.8357	1.2163