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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	-99.430225
Energy at 298.15K	-99.429367
HF Energy	-99.203275
Nuclear repulsion energy	26.998267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2001	1958
2	Σ	645	631
3	Π	195	191
3	Π	195	191

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.103
C2	0.000	0.000	-0.159
N3	0.000	0.000	1.038

	Li1	C2	N3
Li1		1.9438	3.1409
C2	1.9438		1.1971
N3	3.1409	1.1971

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

using model chemistry: MP4=FULL/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	-99.438603
Energy at 298.15K	-99.437803
HF Energy	-99.220467
Nuclear repulsion energy	27.788671

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		2.9888	1.7777
C2	2.9888		1.2112
N3	1.7777	1.2112

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	0.043		Li1	N3	C2	179.928
C2	Li1	N3	0.029

	Li1	C2	N3
Li1		2.9891	1.7778
C2	2.9891		1.2112
N3	1.7778	1.2112