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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V LiCN	¹Σ
1	2	yes	CS	¹A^'
1	3	no	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-100.263424
Energy at 298.15K	-100.262474
HF Energy	-99.814705
Nuclear repulsion energy	27.548403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2078	1987	21.46
2	Σ	626	598	126.85
3	Π	167	160	36.26
3	Π	167	160	36.26

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.057
C2	0.000	0.000	-0.158
N3	0.000	0.000	1.017

	Li1	C2	N3
Li1		1.8993	3.0741
C2	1.8993		1.1748
N3	3.0741	1.1748

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

using model chemistry: MP2=FULL/aug-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	-100.265205
Energy at 298.15K	-100.264508
HF Energy	-99.820747
Nuclear repulsion energy	29.353564

	hartrees
Energy at 0K	-100.265102
Energy at 298.15K	-100.264132
HF Energy	-99.826276
Nuclear repulsion energy	28.364769

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		2.1499	1.8385
C2	2.1499		1.1820
N3	1.8385	1.1820

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.719		Li1	N3	C2	87.953
C2	Li1	N3	33.328

	Li1	C2	N3
Li1		2.9453	1.7654
C2	2.9453		1.1800
N3	1.7654	1.1800