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All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: MP4=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/6-311G*
 hartrees
Energy at 0K-13874.205145
Energy at 298.15K 
HF Energy-13872.653630
Nuclear repulsion energy608.398858
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4=FULL/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3122 3122        
2 A1 1438 1438        
3 A1 479 479        
4 A1 118 118        
5 A2 1090 1090        
6 B1 3209 3209        
7 B1 737 737        
8 B2 1185 1185        
9 B2 577 577        

Unscaled Zero Point Vibrational Energy (zpe) 5977.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5977.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/6-311G*
ABC
0.74104 0.01972 0.01928

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.061
I2 0.000 1.834 -0.092
I3 0.000 -1.834 -0.092
H4 -0.899 0.000 1.676
H5 0.899 0.000 1.676

Atom - Atom Distances (Å)
  C1 I2 I3 H4 H5
C12.16602.16601.08851.0885
I22.16603.66712.70062.7006
I32.16603.66712.70062.7006
H41.08852.70062.70061.7974
H51.08852.70062.70061.7974

picture of Diiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
I2 C1 I3 115.670 I2 C1 H4 107.481
I2 C1 H5 107.481 I3 C1 H4 107.481
I3 C1 H5 107.481 H4 C1 H5 111.296
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability