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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	-99.396890
Energy at 298.15K	-99.396082
HF Energy	-99.206683
Nuclear repulsion energy	27.379489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2235	2079	14.33
2	Σ	657	612	105.36
3	Π	210	196	51.03
3	Π	210	196	51.03

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.092
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.025

	Li1	C2	N3
Li1		1.9420	3.1173
C2	1.9420		1.1753
N3	3.1173	1.1753

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

using model chemistry: CID/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	-99.344972
Energy at 298.15K
HF Energy	-99.144805
Nuclear repulsion energy	24.522189

	hartrees
Energy at 0K	-99.404631
Energy at 298.15K	-99.403647
HF Energy	-99.223604
Nuclear repulsion energy	28.215396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2156	2006	130.97
2	Σ	777	723	146.83
3	Π	137	127	37.12
3	Π	137	127	37.12

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		2.2264	1.8448
C2	2.2264		1.1899
N3	1.8448	1.1899

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	55.913		Li1	N3	C2	91.799
C2	Li1	N3	32.288

	Li1	C2	N3
Li1		2.9595	1.7728
C2	2.9595		1.1867
N3	1.7728	1.1867