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

	hartrees
Energy at 0K	-100.087009
Energy at 298.15K	-100.086078
HF Energy	-99.769264
Nuclear repulsion energy	27.285362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2167	2167
2	Σ	629	629
3	Π	175	175
3	Π	175	175

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.086
C2	0.000	0.000	-0.156
N3	0.000	0.000	1.027

	Li1	C2	N3
Li1		1.9301	3.1132
C2	1.9301		1.1831
N3	3.1132	1.1831

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

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

States and conformations

Conformer 1 (C*V LiCN)

Conformer 2 (CS)

	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	-100.092723
Energy at 298.15K	-100.092005
HF Energy	-99.777205
Nuclear repulsion energy	28.905496

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		2.1572	1.8815
C2	2.1572		1.1961
N3	1.8815	1.1961

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	60.464		Li1	N3	C2	85.956
C2	Li1	N3	33.580