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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	-100.089799
Energy at 298.15K	-100.088860
HF Energy	-99.768013
Nuclear repulsion energy	27.175467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2075	1995
2	Σ	629	605
3	Π	173	166
3	Π	173	166

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.088
C2	0.000	0.000	-0.159
N3	0.000	0.000	1.031

	Li1	C2	N3
Li1		1.9288	3.1186
C2	1.9288		1.1898
N3	3.1186	1.1898

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

using model chemistry: MP4=FULL/6-31G*

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	-100.095419
Energy at 298.15K	-100.094704
HF Energy	-99.775908
Nuclear repulsion energy	28.799793

	hartrees
Energy at 0K	-100.090255
Energy at 298.15K	-100.088870
HF Energy	-99.777241
Nuclear repulsion energy	27.876145

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		2.1450	1.8876
C2	2.1450		1.2033
N3	1.8876	1.2033

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	61.213		Li1	N3	C2	84.820
C2	Li1	N3	33.967

	Li1	C2	N3
Li1		2.9971	1.7963
C2	2.9971		1.2009
N3	1.7963	1.2009