Koordinat Cartesian etanol

X Y Z

C(1) -0.5174 0.0000 0.1979

C(2) 0.9966 0.0000 0.1979

O(3) -0.9384 0.0000 -1.1457

H(4) 1.3773 0.0000 1.2437

H(5) -0.8866 0.9462 0.6481

H(6) 1.3773 0.9050 -0.3263

H(7) -0.8866 -0.9462 0.6481

H(8) 1.3773 -0.9050 -0.3263

H(9) -1.8994 - 0.0000 -1.1373

Coordinate internal

A BA BL AA A 2nd A 2nd AT

C(1)

C(2) C(1) 1.5140

O(3) C(1) 1.4080 C(2) 107.4000

H(5) C(1) 1.1110 C(2) 109.4100 O(3) 106.7000 Pro-R

H(7) C(1) 1.1110 C(2) 109.4100 O(3) 106.7000 Pro-S

H(4) C(2) 1.1130 C(1) 110.0000 O(3) 180.0000 Dihedral

H(6) C(2) 1.1130 C(1) 110.0000 H(4) 109.0000 Pro-R

H(8) C(2) 1.1130 C(1) 110.0000 H(4) 109.0000 Pro-S

H(9) O(3) 0.9610 C(1) 106.9000 C(2) 180.0000 Dihedral

------------MM2 Minimization------------

Warning: Some parameters are guessed (Quality = 1).

Iteration 20: Minimization terminated normally because the gradient norm is less than the minimum
gradient norm

Stretch : 0.0406

Bend : 0.5783

Stretch-Bend : 0.0310

Torsion : 0.0017

Non-1,4 VDW : -0.1631

1,4 VDW : 1.1236

Dipole/Dipole : 0.0000

Total Energy : 1.6121 kcal/mol

Calculation completed

------------------------------------

------------MM2 Minimization------------
Warning: Some parameters are guessed (Quality = 1).

Iteration 20: Minimization terminated normally because the gradient norm is less than the minimum
gradient norm

Stretch : 0.0406

Bend : 0.5783

Stretch-Bend : 0.0310

Torsion : 0.0017

Non-1,4 VDW : -0.1631

1,4 VDW : 1.1236

Dipole/Dipole : 0.0000

Total Energy : 1.6121 kcal/mol

Calculation completed

Koordinat Cartesian setelah ME

X Y Z

C(1) -0.4968 -0.0004 0.1814

C(2) 1.0257 -0.0001 0.2076

O(3) -0.9444 -0.0030 -1.1592

H(4) 1.4053 0.0004 1.2552

H(5) -0.9128 0.9076 0.6728

H(6) 1.4342 0.9013 -0.3042

H(7) -0.9126 -0.9067 0.6761

H(8) 1.4347 -0.9016 -0.3036

H(9) -1.9045 0.0017 -1.1746

Lp(10) -0.7974 -0.5052 -1.4554

Lp(11) -0.7924 0.4956 -1.4590

Koordinat internal setelah ME

A BA BL AA A 2nd AA 2nd A 2nd AT

C(1)

C(2) C(1) 1.5140

O(3) C(1) 1.4080 C(2) 107.4000

H(5) C(1) 1.1110 C(2) 109.4100 O(3) 106.7000 Pro-R

H(7) C(1) 1.1110 C(2) 109.4100 O(3) 106.7000 Pro-S

H(4) C(2) 1.1130 C(1) 110.0000 O(3) 180.0000 Dihedral

H(9) O(3) 0.9610 C(1) 106.9000 C(2) 180.0000 Dihedral

H(6) C(2) 1.1130 C(1) 110.0000 H(4) 109.0000 Pro-R

H(8) C(2) 1.1130 C(1) 110.0000 H(4) 109.0000 Pro-S

Lp(10) O(3) 0.6000 C(1) 110.0872 H(9) 110.0872 Pro-R

Lp(11) O(3) 0.6000 C(1) 110.9725 H(9) 110.9725 Pro-S