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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	-100.073184
Energy at 298.15K	-100.072266
HF Energy	-99.770377
Nuclear repulsion energy	27.410421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2231	2119	11.80
2	Σ	632	601	114.79
3	Π	179	170	45.27
3	Π	179	170	45.27

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.082
C2	0.000	0.000	-0.153
N3	0.000	0.000	1.023

	Li1	C2	N3
Li1		1.9298	3.1059
C2	1.9298		1.1762
N3	3.1059	1.1762

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

using model chemistry: CCSD=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	-100.078690
Energy at 298.15K	-100.077971
HF Energy	-99.778236
Nuclear repulsion energy	29.012767

	hartrees
Energy at 0K	-100.074313
Energy at 298.15K	-100.072960
HF Energy	-99.779034
Nuclear repulsion energy	28.108827

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		2.1718	1.8551
C2	2.1718		1.1883
N3	1.8551	1.1883

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.624		Li1	N3	C2	88.221
C2	Li1	N3	33.155

	Li1	C2	N3
Li1		2.9820	1.7949
C2	2.9820		1.1870
N3	1.7949	1.1870