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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	-100.257624
Energy at 298.15K	-100.256704
HF Energy	-99.814530
Nuclear repulsion energy	27.536957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2083	1994	23.63
2	Σ	629	602	124.00
3	Π	176	168	37.23
3	Π	176	168	37.23

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.062
C2	0.000	0.000	-0.156
N3	0.000	0.000	1.018

	Li1	C2	N3
Li1		1.9052	3.0794
C2	1.9052		1.1742
N3	3.0794	1.1742

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

using model chemistry: MP2=FULL/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	-100.259557
Energy at 298.15K	-100.258860
HF Energy	-99.820610
Nuclear repulsion energy	29.323075

	hartrees
Energy at 0K	-100.258774
Energy at 298.15K	-100.257693
HF Energy	-99.826026
Nuclear repulsion energy	28.343651

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		2.1512	1.8415
C2	2.1512		1.1818
N3	1.8415	1.1818

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.812		Li1	N3	C2	87.889
C2	Li1	N3	33.299

	Li1	C2	N3
Li1		2.9498	1.7699
C2	2.9498		1.1800
N3	1.7699	1.1800