林奕諄-第二週作業
1.Please use ChatGPT to explore the computational chemistry knowledge.
2.Construct the following molecules with Cartesian coordinates and Internal coordinates.
Cartesian coordinates
- Carbon dioxide
C 0.0 0.0 0.0
O 0.0 0.0 1.23
O 0.0 0.0 -1.23
- 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
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
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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
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
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Methane
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
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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
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
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
C
O 1 1.205
H 1 1.111 2 120.0
H 1 1.111 2 -120.0 3 120