Table 9.75: Comparison of Calculated and Observed Geometries for MNDO, AM1, and PM3 (contd.)

Empirical

Chemical Name

Geometric

Exp.

Errors

 

Formula

 

Variable

 

PM3

MNDO

AM1

Ref.

SeF6

Selenium hexafluoride

SeF

1.685

0.005

 

 

HH

C2SeF6

Diperfluoromethyl selenide

Se-C

1.960

0.047

 

 

ooo

 

 

C-Se-C

104.0

-2.8

 

 

 

SeCl2

Selenium dichloride

Se-Cl

2.157

0.007

 

 

iii

 

 

Cl-Se-Cl

99.6

0.0

 

 

 

SeOCl2

Selenyl chloride

Se=O

1.614

0.020

 

 

iii

 

 

Se-Cl

2.205

-0.005

 

 

 

 

 

O=Se-Cl

106.0

-3.0

 

 

 

 

 

Cl-Se-Cl

96.9

1.2

 

 

 

In2Se

Indium(I) selenide

In-Se

2.650

-0.070

 

 

iii

 

 

In-Se-In

113.0

66.3

 

 

 

SeSi

Silicon selenide

Se-Si

2.058

-0.084

 

 

xxx

SeH6Si2

Disilyl selenide

Se-Si

2.270

0.123

 

 

ooo

 

 

Si-Se-Si

97.0

-0.1

 

 

 

GeSe

Germanium selenide

Ge-Se

2.135

-0.208

 

 

xxx

SnSe

Tin selenide

Sn-Se

2.326

-0.002

 

 

xxx

PbSe

Lead selenide

Pb-Se

2.402

-0.041

 

 

xxx

SeHPF2

Difluorophosphine selenide

P=Se

2.026

0.062

 

 

iii

 

 

P-F

1.557

-0.006

 

 

 

 

 

Se=P-F

116.8

-1.0

 

 

 

 

 

P-H

1.422

-0.158

 

 

 

 

 

Se=P-H

118.6

-0.3

 

 

 

 

 

F-P-F

98.1

-4.3

 

 

 

C2Se2H6

Me-Se-Se-Me

Se-C

1.950

-0.005

 

 

ooo

 

 

Se-Se

2.330

0.040

 

 

 

 

 

Se-Se-C

99.0

1.2

 

 

 

Se2OF10

Bis(pentafluoroselenium)oxide

Se-O

1.679

0.048

 

 

iii

 

 

Se-O-Se

142.4

-16.4

 

 

 

 

 

Se-F(eq)

1.683

0.008

 

 

 

 

 

Se-F(ax)

1.665

0.031

 

 

 

C7GeSe2H1

Tetramethyldiselenagermacyclohexane

Se-C

-10.8

-4.2

 

 

II

 

 

Ge-Se

108.7

2.8

 

 

 

 

 

Ge-Se-C

116.3

-2.1

 

 

 

 

 

Se-Ge-Se

-114.7

0.5

 

 

 

 

 

Ge-C'

100.2

-0.4

 

 

 

 

 

Ge-C"

119.2

-0.5

 

 

 

 

 

C'-Ge-C"

-24.2

-4.5

 

 

 

TeH2

Hydrogen telluride

Te-H

1.658

0.017

 

 

JJ

 

 

H-Te-H

90.3

-2.0

 

 

 

TeO2

Tellurium dioxide

Te-O

1.830

-0.128

 

 

iii

CTeNOF5

Pentafluoro(isocyanato)tellurium

Te-F

1.826

-0.002

 

 

iii

 

 

Te-N

1.859

-0.045

 

 

 

 

 

Te-N=C

126.5

53.6

 

 

 

TeF6

Tellurium hexafluoride

TeF

1.815

0.001

 

 

iii

TeCl4

Tellurium tetrachloride

Te-Cl

2.330

0.072

 

 

tt

TeBr2

Tellurium dibromide

Te-Br

2.510

0.000

 

 

ooo

 

 

Br-Te-Br

98.0

1.5

 

 

 

 

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