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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	-99.411050
Energy at 298.15K	-99.410224
HF Energy	-99.205862
Nuclear repulsion energy	27.255524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2171	2076	18.18
2	Σ	652	624	100.45
3	Π	205	196	51.66
3	Π	205	196	51.66

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.097
C2	0.000	0.000	-0.152
N3	0.000	0.000	1.030

	Li1	C2	N3
Li1		1.9447	3.1267
C2	1.9447		1.1820
N3	3.1267	1.1820

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

using model chemistry: CCD/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	-99.395486
Energy at 298.15K
HF Energy	-99.188743
Nuclear repulsion energy	25.785616

	hartrees
Energy at 0K	-99.417063
Energy at 298.15K	-99.416055
HF Energy	-99.223112
Nuclear repulsion energy	28.112611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2114	2022	114.46
2	Σ	769	736	144.34
3	Π	130	125	35.54
3	Π	130	125	35.54

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		2.2195	1.8475
C2	2.2195		1.1948
N3	1.8475	1.1948

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	56.332		Li1	N3	C2	91.105
C2	Li1	N3	32.564

	Li1	C2	N3
Li1		2.9686	1.7769
C2	2.9686		1.1917
N3	1.7769	1.1917