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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	-100.283351
Energy at 298.15K	-100.282496
HF Energy	-100.179627
Nuclear repulsion energy	27.388072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2160	2054	11.70
2	Σ	630	599	128.48
3	Π	198	189	42.70
3	Π	198	189	42.70

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.078
C2	0.000	0.000	-0.155
N3	0.000	0.000	1.024

	Li1	C2	N3
Li1		1.9220	3.1012
C2	1.9220		1.1791
N3	3.1012	1.1791

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

using model chemistry: B2PLYP=FULL/6-31+G**

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	-100.284546
Energy at 298.15K	-100.283715
HF Energy	-100.182964
Nuclear repulsion energy	28.980022

	hartrees
Energy at 0K	-100.287095
Energy at 298.15K	-100.286113
HF Energy	-100.186978
Nuclear repulsion energy	28.154932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2102	1999	140.60
2	Σ	715	680	160.52
3	Π	145	138	36.36
3	Π	145	138	36.36

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		2.1762	1.8442
C2	2.1762		1.1885
N3	1.8442	1.1885

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	57.921		Li1	N3	C2	88.983
C2	Li1	N3	33.095

	Li1	C2	N3
Li1		2.9666	1.7776
C2	2.9666		1.1890
N3	1.7776	1.1890