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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V LiCN	¹Σ
1	2	no	CS	¹A^'
1	3	yes	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-100.099388
Energy at 298.15K	-100.098631
HF Energy	-99.777227
Nuclear repulsion energy	27.328651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2165	2165
2	Σ	631	631
3	Π	232	232
3	Π	232	232

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.075
C2	0.000	0.000	-0.159
N3	0.000	0.000	1.025

	Li1	C2	N3
Li1		1.9160	3.0996
C2	1.9160		1.1836
N3	3.0996	1.1836

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

using model chemistry: QCISD(TQ)=FULL/6-31+G**

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	-100.100772
Energy at 298.15K	-100.099943
HF Energy	-99.782991
Nuclear repulsion energy	28.885997

	hartrees
Energy at 0K	-100.104374
Energy at 298.15K	-100.103501
HF Energy	-99.788883
Nuclear repulsion energy	28.147970

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		2.2487	1.8375
C2	2.2487		1.1949
N3	1.8375	1.1949

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	54.665		Li1	N3	C2	93.296
C2	Li1	N3	32.039

	Li1	C2	N3
Li1		2.9581	1.7657
C2	2.9581		1.1925
N3	1.7657	1.1925