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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	-100.280690
Energy at 298.15K	-100.279771
HF Energy	-99.815547
Nuclear repulsion energy	27.658629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2167	2167
2	Σ	628	628
3	Π	176	176
3	Π	176	176

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		1.9045	3.0721
C2	1.9045		1.1677
N3	3.0721	1.1677

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

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

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	-100.284280
Energy at 298.15K	-100.283549
HF Energy	-99.821556
Nuclear repulsion energy	29.373946

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		2.1133	1.8459
C2	2.1133		1.1794
N3	1.8459	1.1794

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	60.563		Li1	N3	C2	85.626
C2	Li1	N3	33.812