Compound

Bond length (Å)

Mayer bond order

Fussy bond order

Laplacian bond order

Relaxed force constant (mdyn/Å)

2a^b) (1)

1.420

0.823

1.087

0.298

4.74

2a (2)

1.416

0.855

1.090

0.299

4.81

2b

1.422

0.816

1.091

0.279

4.69

MeOTs

1.447

0.815

1.136

0.241

4.31

2b (C-OH)

1.389

0.953

1.312

0.466

5.71

2

1.361

0.849

1.192

0.459

6.10