Computer Exercises

Build a Dichloroethane Molecule

Exercise 1: trans-ClCH2CH2Cl (PG: C2h)

21

45

3

6

78

7

6

8

5 4

3

2(1)

0 1CC 1 1.531.53

1.76 1.09

0 1CC 1 rccCl 1 rclc 2 aclcc H 1 rhc 2 ahcc 3 dhcccl1H 1 rhc 2 ahcc 3 -dhcccl1Cl 2 rclc 1 aclcc 3 dclcccl H 2 rhc 1 ahcc 3 dhcccl2H 2 rhc 1 ahcc 3 -dhcccl2Variables:rcc 1.53rclc 1.76rhc 1.09aclcc 109.5ahcc 109.5dhcccl1 120.dhcccl2 60.Constants:dclcccl 180.

109.5

Cl 2 1.76 1 109.5 3 180.H 2 1.09 1 109.5 3 60.0H 2 1.09 1 109.5 3 -60.0

Cl 1 1.76 2 109.5 H 1 1.09 2 109.5 3 120. H 1 1.09 2 109.5 3 -120.

Build an Ammonia Molecule

Exercise 2: NH3 (PG: C3v)

NX 1 1.H 1 1.017 2 111.4 H 1 1.017 2 111.4 3 120.0 H 1 1.017 2 111.4 3 -120.0

X

111.41

2

3 4

5

H5

H4

H3

N1(X2)

Build a Chromium Hexacarbonyl Complex

Exercise 3: Cr(CO)6 (PG: Oh)

1.93

1.14

Cr configuration: (Ar)3d54s1

12

3

4

56

7

89

11

10

12

13

90.

90.

Build a Benzene Molecule

Exercise 4: C6H6 (PG: D6h)

C

CC

C

C

C

H H

H H

HH

18

X2

34

5

6 7

910

11

12 13

1.397

1.084