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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	-100.089700
Energy at 298.15K	-100.088652
HF Energy	-99.778286
Nuclear repulsion energy	27.162792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2149	2149
2	Σ	603	603
3	Π	140	140
3	Π	140	140

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.103
C2	0.000	0.000	-0.154
N3	0.000	0.000	1.033

	Li1	C2	N3
Li1		1.9490	3.1359
C2	1.9490		1.1869
N3	3.1359	1.1869

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

using model chemistry: QCISD(TQ)=FULL/cc-pVDZ

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	-100.095588
Energy at 298.15K	-100.094788
HF Energy	-99.787843
Nuclear repulsion energy	28.711191

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		2.2212	1.8851
C2	2.2212		1.1997
N3	1.8851	1.1997

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.063		Li1	N3	C2	89.248
C2	Li1	N3	32.689