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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	-100.280180
Energy at 298.15K	-100.279261
HF Energy	-99.815622
Nuclear repulsion energy	27.668923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2173	2098
2	Σ	628	607
3	Π	176	170
3	Π	176	170

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.058
C2	0.000	0.000	-0.154
N3	0.000	0.000	1.014

	Li1	C2	N3
Li1		1.9044	3.0715
C2	1.9044		1.1671
N3	3.0715	1.1671

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

using model chemistry: CCSD(T)=FULL/cc-pVQZ

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	-100.283756
Energy at 298.15K	-100.283025
HF Energy	-99.821623
Nuclear repulsion energy	29.385469

	hartrees
Energy at 0K	-100.284181
Energy at 298.15K	-100.283111
HF Energy	-99.826333
Nuclear repulsion energy	28.423056

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		2.1123	1.8462
C2	2.1123		1.1788
N3	1.8462	1.1788

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	60.626		Li1	N3	C2	85.568
C2	Li1	N3	33.807

	Li1	C2	N3
Li1		2.9396	1.7625
C2	2.9396		1.1771
N3	1.7625	1.1771