Molecular Structure Laboratory/Idealized Geometry Database/(1-methyl-1H-imidazol-2-yl)methanol

(1-methyl-1H-imidazol-2-yl)methanol



Symmetry: Cs
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: August 30, 2013
Contributor: Ilia A. Guzei

FRAG command for the INS file, idealized molecular geometry presented without H atoms

FRAG 17
O1 8 0.000000 0.000000 0.000000
C2 6 0.000000 1.415461 0.000000
C3 6 1.358331 1.909397 -0.422586
N4 7 2.394752 1.164514 -0.745023
C5 6 3.402934 2.048559 -1.058675
C6 6 2.968311 3.342914 -0.923461
N7 7 1.648917 3.252748 -0.512989
C8 6 0.777670 4.386313 -0.241938
H9 1 -0.875617 -0.301514 0.272410
H10 1 -0.764268 1.808730 -0.691893
H11 1 -0.236867 1.808730 1.003352
H12 1 4.380265 1.701145 -1.362729
H13 1 3.452345 4.296521 -1.074047
H14 1 -0.207286 4.032960 0.064488
H15 1 1.187829 5.003446 0.563737
H16 1 0.658376 5.003446 -1.138103
FEND

FRAG 17
O1 8 0.000000 0.000000 0.000000
C2 6 0.000000 1.415461 0.000000
C3 6 1.358331 1.909397 -0.422586
N4 7 2.394752 1.164514 -0.745023
C5 6 3.402934 2.048559 -1.058675
C6 6 2.968311 3.342914 -0.923461
N7 7 1.648917 3.252748 -0.512989
C8 6 0.777670 4.386313 -0.241938
FEND

 

Template for the molecule to be idealized (replace the coordinates as necessary)

AFIX 176
O1 4 0.00000 0.00000 0.00000 11.00000 0.05
C2 1 0.00000 1.41546 0.00000 11.00000 0.05
C3 1 1.35833 1.90940 -0.42259 11.00000 0.05
N4 3 0.00000 0.00000 0.00000 11.00000 0.05
C5 1 0.00000 0.00000 0.00000 11.00000 0.05
C6 1 0.00000 0.00000 0.00000 11.00000 0.05
N7 3 0.00000 0.00000 0.00000 11.00000 0.05
C8 1 0.00000 0.00000 0.00000 11.00000 0.05
H9 2 0.00000 0.00000 0.00000 11.00000 -1.50
H10 2 0.00000 0.00000 0.00000 11.00000 -1.50
H11 2 0.00000 0.00000 0.00000 11.00000 -1.50
H12 2 0.00000 0.00000 0.00000 11.00000 -1.50
H13 2 0.00000 0.00000 0.00000 11.00000 -1.50
H14 2 0.00000 0.00000 0.00000 11.00000 -1.50
H15 2 0.00000 0.00000 0.00000 11.00000 -1.50
H16 2 0.00000 0.00000 0.00000 11.00000 -1.50
AFIX 0

AFIX 176
O1 4 0.00000 0.00000 0.00000 11.00000 0.05
C2 1 0.00000 1.41546 0.00000 11.00000 0.05
C3 1 1.35833 1.90940 -0.42259 11.00000 0.05
N4 3 0.00000 0.00000 0.00000 11.00000 0.05
C5 1 0.00000 0.00000 0.00000 11.00000 0.05
C6 1 0.00000 0.00000 0.00000 11.00000 0.05
N7 3 0.00000 0.00000 0.00000 11.00000 0.05
C8 1 0.00000 0.00000 0.00000 11.00000 0.05
AFIX 0

 

Alternative representation of the geometry with restraints

Optimized distances shorter than 3 Angstroms
O1 C2 1.4155
O1 C3 2.3811
O1 N4 2.7651
O1 H9 0.9653
O1 H10 2.0819
O1 H11 2.0819
C2 C3 1.5059
C2 N4 2.5205
C2 N7 2.5214
C2 H9 1.9465
C2 H10 1.1034
C2 H11 1.1034
C2 H14 2.6265
C3 N4 1.3164
C3 C5 2.1458
C3 C6 2.2131
C3 N7 1.3774
C3 C8 2.5505
C3 H10 2.1420
C3 H11 2.1420
C3 H14 2.6829
N4 C5 1.3771
N4 C6 2.2597
N4 N7 2.2295
N4 H12 2.1475
C5 C6 1.3721
C5 N7 2.1965
C5 H12 1.0809
C5 H13 2.2486
C6 N7 1.3847
C6 C8 2.5203
C6 H12 2.2095
C6 H13 1.0800
C6 H15 2.8529
C6 H16 2.8529
N7 C8 1.4552
N7 H10 2.8179
N7 H11 2.8179
N7 H13 2.1579
N7 H14 2.0947
N7 H15 2.1064
N7 H16 2.1064
C8 H13 2.8026
C8 H14 1.0904
C8 H15 1.0946
C8 H16 1.0946
H9 H10 2.3228
H9 H11 2.3228
H10 H11 1.7754
H10 H14 2.4144
H11 H14 2.4144
H12 H13 2.7713
H13 H15 2.8827
H13 H16 2.8827
H14 H15 1.7713
H14 H16 1.7713
H15 H16 1.7823

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