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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	-100.097644
Energy at 298.15K	-100.096754
HF Energy	-99.785163
Nuclear repulsion energy	27.101121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2028	1965	24.67
2	Σ	650	630	124.83
3	Π	181	175	37.84
3	Π	181	175	37.84

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.083
C2	0.000	0.000	-0.164
N3	0.000	0.000	1.033

	Li1	C2	N3
Li1		1.9193	3.1160
C2	1.9193		1.1967
N3	3.1160	1.1967

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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	-100.097747
Energy at 298.15K	-100.096969
HF Energy	-99.792985
Nuclear repulsion energy	28.837939

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		2.1705	1.8397
C2	2.1705		1.2005
N3	1.8397	1.2005

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	57.920		Li1	N3	C2	88.513
C2	Li1	N3	33.567