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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	-100.175259
Energy at 298.15K	-100.174286
HF Energy	-99.794977
Nuclear repulsion energy	27.292644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2041	1962
2	Σ	631	607
3	Π	159	153
3	Π	159	153

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.077
C2	0.000	0.000	-0.159
N3	0.000	0.000	1.026

	Li1	C2	N3
Li1		1.9176	3.1030
C2	1.9176		1.1854
N3	3.1030	1.1854

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

using model chemistry: MP4=FULL/6-311G**

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	-100.180379
Energy at 298.15K	-100.179664
HF Energy	-99.801710
Nuclear repulsion energy	29.029389

	hartrees
Energy at 0K	-100.178070
Energy at 298.15K	-100.176855
HF Energy	-99.806390
Nuclear repulsion energy	28.041693

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		2.1162	1.8607
C2	2.1162		1.1979
N3	1.8607	1.1979

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	61.088		Li1	N3	C2	84.610
C2	Li1	N3	34.302

	Li1	C2	N3
Li1		2.9737	1.7784
C2	2.9737		1.1953
N3	1.7784	1.1953