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

	hartrees
Energy at 0K	-100.193411
Energy at 298.15K	-100.192487
HF Energy	-99.809754
Nuclear repulsion energy	27.834983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2315	2159	9.08
2	Σ	642	599	126.00
3	Π	172	160	38.58
3	Π	172	160	38.58

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.058
C2	0.000	0.000	-0.148
N3	0.000	0.000	1.008

	Li1	C2	N3
Li1		1.9098	3.0660
C2	1.9098		1.1562
N3	3.0660	1.1562

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

using model chemistry: MP3=FULL/cc-pVTZ

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	-100.197213
Energy at 298.15K	-100.196460
HF Energy	-99.816152
Nuclear repulsion energy	29.523925

	hartrees
Energy at 0K	-100.197506
Energy at 298.15K	-100.196365
HF Energy	-99.820246
Nuclear repulsion energy	28.584820

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		2.1626	1.8357
C2	2.1626		1.1694
N3	1.8357	1.1694

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.075		Li1	N3	C2	89.194
C2	Li1	N3	32.731

	Li1	C2	N3
Li1		2.9318	1.7644
C2	2.9318		1.1675
N3	1.7644	1.1675