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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	-100.322674
Energy at 298.15K	-100.321731
HF Energy	-99.809295
Nuclear repulsion energy	27.547422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2156	2156
2	Σ	627	627
3	Π	167	167
3	Π	167	167

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.070
C2	0.000	0.000	-0.153
N3	0.000	0.000	1.018

	Li1	C2	N3
Li1		1.9173	3.0879
C2	1.9173		1.1706
N3	3.0879	1.1706

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

using model chemistry: QCISD(T)=FULL/cc-pCVTZ

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	-100.326828
Energy at 298.15K	-100.326088
HF Energy	-99.815814
Nuclear repulsion energy	29.259760

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		2.1296	1.8530
C2	2.1296		1.1830
N3	1.8530	1.1830

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	60.238		Li1	N3	C2	86.105
C2	Li1	N3	33.657