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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	-99.426694
Energy at 298.15K	-99.425833
HF Energy	-99.203243
Nuclear repulsion energy	26.988057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2000	1940
2	Σ	646	626
3	Π	193	187
3	Π	193	187

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.105
C2	0.000	0.000	-0.159
N3	0.000	0.000	1.038

	Li1	C2	N3
Li1		1.9461	3.1433
C2	1.9461		1.1972
N3	3.1433	1.1972

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

using model chemistry: MP4/3-21G

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	-99.435085
Energy at 298.15K	-99.434283
HF Energy	-99.220430
Nuclear repulsion energy	27.781462

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		2.9901	1.7788
C2	2.9901		1.2113
N3	1.7788	1.2113

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	0.008		Li1	N3	C2	179.986
C2	Li1	N3	0.006

	Li1	C2	N3
Li1		2.9905	1.7791
C2	2.9905		1.2113
N3	1.7791	1.2113