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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	-100.099647
Energy at 298.15K	-100.098887
HF Energy	-99.777085
Nuclear repulsion energy	27.308358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2153	2153
2	Σ	629	629
3	Π	232	232
3	Π	232	232

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.076
C2	0.000	0.000	-0.159
N3	0.000	0.000	1.026

	Li1	C2	N3
Li1		1.9172	3.1017
C2	1.9172		1.1845
N3	3.1017	1.1845

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

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

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	-100.101423
Energy at 298.15K	-100.100577
HF Energy	-99.782916
Nuclear repulsion energy	28.834213

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		2.2700	1.8328
C2	2.2700		1.1967
N3	1.8328	1.1967

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	53.578		Li1	N3	C2	94.727
C2	Li1	N3	31.695