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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	-99.751559
Energy at 298.15K	-99.750684
HF Energy	-99.751559
Nuclear repulsion energy	27.503385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2202	2169	9.74
2	Σ	636	627	123.36
3	Π	190	188	41.64
3	Π	190	188	41.65

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.066
C2	0.000	0.000	-0.156
N3	0.000	0.000	1.019

	Li1	C2	N3
Li1		1.9095	3.0847
C2	1.9095		1.1752
N3	3.0847	1.1752

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

using model chemistry: LSDA/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	-99.752729
Energy at 298.15K	-99.751971
HF Energy	-99.752729
Nuclear repulsion energy	29.231665

	hartrees
Energy at 0K	-99.754115
Energy at 298.15K	-99.753101
HF Energy	-99.754115
Nuclear repulsion energy	28.235035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2122	2090	152.29
2	Σ	718	708	153.32
3	Π	134	132	34.13
3	Π	134	132	34.12

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

Number	Element	Mulliken
1	Li	0.063
2	C	0.389
3	N	-0.452

	x	y	z	Total
	0.000	0.000	-9.121	9.121
CHELPG
AIM
ESP

	x	y	z
x	2.665	0.000	-0.000
y	0.000	2.665	0.000
z	-0.000	0.000	5.055