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王葳翔 第二周進度 Build molecules

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Construct the following molecules with Cartesian coordinates and Internal coordinates

 CO2 

Acetylene Methane     phosphorus pentachloride Chromium hexacarbonyl

O 0.0 0.0 0.0

C 0.0 0.0 1.23

O 0.0 0.0 2.46

H 0.0 0.0 0.0                                        

C 1.09 0.0 0.0

C 2.30 0.0 0.0

H 3.39 0.0 0.0

C 0.00 0.00 0.00
H 0.63 0.63 0.63

H -0.63 -0.63 0.63

H -0.63 0.63 -0.63

H 0.63 -0.63 -0.63
P 1.75 1.01 2.14
Cl 1.75 3.03 2.14
Cl 1.75 1.01 4.28
Cl 1.75 1.01 0.0
Cl 3.50 0.0 2.14
Cl 0.0 0.0 2.14

Cr 2.23 2.22 0.00
C 0.81 0.81 0.00

C 3.64 0.81 0.00

C 0.81 3.64 0.00

C 3.64 3.64 0.00

C 2.23 2.22 1.91

C 2.23 2.22 -1.91

O 0.00 0.00 0.00

O 4.45 0.00 0.00

O 0.00 4.45 0.00

O 4.45 4.45 0.00

O 2.23 2.22 3.15

O 2.23 2.22 -3.15

P1 ACE METH PCL cr
Methane phosphorus pentachlorid Ethane trans-1,2-Dichloroethene Formaldehyde

C
H 1 1.09
H 1 1.09 2 110
H 1 1.09 2 110 3 -120
H 1 1.09 2 110 3 120

P
Cl 1 A1

Cl 1 A1 2 120.0

Cl 1 A1 2 120.0 3 180.0

Cl 1 A2 2 90.0 3 90.0

Cl 1 A2 2 90.0 3 -90.0

A1=2.0261
A2=2.1458

C

C 1 T1

H 1 T2 2 T3

H 1 T2 2 T3 3 120.0

H 1 T2 2 T3 3 -120.0

H 2 T2 1 T3 3 180.0

H 2 T2 1 T3 6 120.0

H 2 T2 1 T3 6 -120.0

T1=1.5274

T2=1.0856

T3=111.2065

C  
C 1    B1
Cl 2    B2   1    A1
H 2    B3 1  A2   3D1
Cl  1 B4  2  A3  3  D2
H  1 B5  2  A4   3 D3

B1  1.309000000
B2  1.760000000
B3  1.090000000
B4  1.760000000
B5  1.090000000
A1  120.0000000
A2  120.0000000
A3  120.0000000
A4  120.0000000
D1  180.0000000
D2 -180.0000000
D3  0.000000000

O

C 1 B1

H 2 B2 1 B3

H 2 B2 1 B3 3 180.0

B1=1.1843

B2=1.0916

B3=122.16

METH phosphorus pentachloride ETH trans OCHH

 

 

 

 

 

 

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