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林奕諄-第二週作業

1.Please use ChatGPT to explore the computational chemistry knowledge.

020

021

022

2.Construct the following molecules with Cartesian coordinates and Internal coordinates.

Cartesian coordinates 

  • Carbon dioxide

carbon dioxife

C 0.0 0.0 0.0

O 0.0 0.0 1.23

O 0.0 0.0 -1.23

  • Acetylene

acetylene

H 0.0 0.0 -1.06

C 0.0 0.0 0.0

C 0.0 0.0 1.2

H 0.0 0.0 2.26

  • Methane

methane

C 0.0 0.0 0.0

H 0.0 0.0 1.09

H 1.027 0.0 -0.36

H -0.514 -0.89 -0.36

H -0.514 0.89 -0.36

  • Chromium hexacarbonyl

Chromium hexacarbonyl

Cr 0 0 0

C 1.916 0 0

O 3.087 0 0

C -1.916 0 0

O -3.087 0 0

C 0 1.916 0

O 0 3.087 0

C 0 -1.916 0

O 0 -3.087 0

C 0 0 1.916

O 0 0 3.087

C 0 0 -1.916

O 0 0 -3.087

  • Phosphorus pentachloride

​​​​​​​Phosphorus pentachloride

P 0 0 0

Cl 0 0 2.14

Cl 0 0 -2.14

Cl -2.02 0 0

Cl 1.01 1.75 0

Cl 1.01 -1.75 0

Internal coordinates

  • Methane

​​​​​​​Methane-z

C

H 1 1.09

H 1 1.09 2 109.47

H 1 1.09 2 109.47 3 120

H 1 1.09 2 109.47 3 -120

  • Ethane

​​​​​​​Ethane

C

C 1 1.54

H 1 1.09 2 109.5

H 1 1.09 2 109.5 3 120.0

H 1 1.09 2 109.5 3 -120.0

H 2 1.09 1 109.5 3 180.0

H 2 1.09 1 109.5 3 60.0

H 2 1.09 1 109.5 3 -60.0

  • Phosphorus pentachloride

​​​​​​​Phosphorus pentachloride-z

P

Cl 1 2.14

Cl 1 2.02 2 90

Cl 1 2.14 2 180 3 90

Cl 1 2.02 2 90 3 120

Cl 1 2.02 2 90 3 -120

  • trans-1,2-Dichloroethene

​​​​​​​trans-1,2-Dichloroethene

C

C 1 1.354

Cl 1 1.718 2 120.0

Cl 2 1.718 1 120.0 3 180

H 1 1.075 2 120.0 3 -180

H 2 1.075 1 120.0 3 0

  • Formaldehyde

​​​​​​​Formaldehyde

C

O 1 1.205

H 1 1.111 2 120.0

H 1 1.111 2 -120.0 3 120​​​​​​​

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