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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	-100.063973
Energy at 298.15K	-100.063009
HF Energy	-99.770267
Nuclear repulsion energy	27.342303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2224	2100	11.53
2	Σ	625	590	115.30
3	Π	165	156	44.91
3	Π	165	156	44.91

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.094
C2	0.000	0.000	-0.151
N3	0.000	0.000	1.027

	Li1	C2	N3
Li1		1.9428	3.1202
C2	1.9428		1.1773
N3	3.1202	1.1773

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

using model chemistry: CCSD/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	-100.070142
Energy at 298.15K	-100.069426
HF Energy	-99.778099
Nuclear repulsion energy	28.965165

	hartrees
Energy at 0K	-100.065529
Energy at 298.15K	-100.064087
HF Energy	-99.778872
Nuclear repulsion energy	28.054808

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		2.1716	1.8814
C2	2.1716		1.1903
N3	1.8814	1.1903

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	59.896		Li1	N3	C2	86.920
C2	Li1	N3	33.184

	Li1	C2	N3
Li1		2.9909	1.8028
C2	2.9909		1.1881
N3	1.8028	1.1881