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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	-100.151619
Energy at 298.15K	-100.150682
HF Energy	-99.809488
Nuclear repulsion energy	27.709405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2294	2167	8.77
2	Σ	629	595	126.60
3	Π	170	160	38.40
3	Π	170	160	38.40

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.072
C2	0.000	0.000	-0.146
N3	0.000	0.000	1.014

	Li1	C2	N3
Li1		1.9259	3.0857
C2	1.9259		1.1599
N3	3.0857	1.1599

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

using model chemistry: MP3/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	-100.156059
Energy at 298.15K	-100.155285
HF Energy	-99.816136
Nuclear repulsion energy	29.347587

	hartrees
Energy at 0K	-100.156484
Energy at 298.15K	-100.155334
HF Energy	-99.819959
Nuclear repulsion energy	28.465738

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		2.1719	1.8443
C2	2.1719		1.1727
N3	1.8443	1.1727

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.112		Li1	N3	C2	89.213
C2	Li1	N3	32.675

	Li1	C2	N3
Li1		2.9473	1.7762
C2	2.9473		1.1712
N3	1.7762	1.1712