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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	-100.319448
Energy at 298.15K	-100.318579
HF Energy	-100.319448
Nuclear repulsion energy	27.179168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2094	2078	17.67
2	Σ	642	637	101.11
3	Π	192	191	47.63
3	Π	192	191	47.63

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.072
C2	0.000	0.000	-0.165
N3	0.000	0.000	1.030

	Li1	C2	N3
Li1		1.9068	3.1017
C2	1.9068		1.1949
N3	3.1017	1.1949

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

using model chemistry: BLYP/6-31G

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	-100.302660
Energy at 298.15K
HF Energy	-100.302660
Nuclear repulsion energy	25.929300

	hartrees
Energy at 0K	-100.321820
Energy at 298.15K	-100.320795
HF Energy	-100.321820
Nuclear repulsion energy	27.885362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2013	1997	142.20
2	Σ	734	728	118.03
3	Π	130	129	40.17
3	Π	130	129	40.17

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	0.493
2	C	-0.131
3	N	-0.362

	x	y	z	Total
	0.000	0.000	-8.511	8.511
CHELPG
AIM
ESP

	x	y	z
x	2.407	0.000	0.001
y	0.000	2.407	-0.000
z	0.001	-0.000	4.956