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

	hartrees
Energy at 0K	-99.945724
Energy at 298.15K	-99.944850
HF Energy	-99.722358
Nuclear repulsion energy	26.781685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1949	1851	29.15
2	Σ	627	596	106.97
3	Π	193	184	50.52
3	Π	193	184	50.52

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.103
C2	0.000	0.000	-0.168
N3	0.000	0.000	1.045

	Li1	C2	N3
Li1		1.9354	3.1479
C2	1.9354		1.2125
N3	3.1479	1.2125

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

using model chemistry: MP2=FULL/6-31G

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	-99.940887
Energy at 298.15K
HF Energy	-99.731659
Nuclear repulsion energy	27.241023

	hartrees
Energy at 0K	-99.942206
Energy at 298.15K	-99.941203
HF Energy	-99.737086
Nuclear repulsion energy	27.593222

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		2.2031	1.8713
C2	2.2031		1.2136
N3	1.8713	1.2136

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.111		Li1	N3	C2	88.476
C2	Li1	N3	33.412

	Li1	C2	N3
Li1		3.0215	1.8062
C2	3.0215		1.2153
N3	1.8062	1.2153