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All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/6-311G**
 hartrees
Energy at 0K-13874.214443
Energy at 298.15K 
HF Energy-13872.657178
Nuclear repulsion energy609.029722
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 CCSD(T)=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 3149 3149        
2 A1 1423 1423        
3 A1 481 481        
4 A1 119 119        
5 A2 1079 1079        
6 B1 3230 3230        
7 B1 727 727        
8 B2 1175 1175        
9 B2 579 579        

Unscaled Zero Point Vibrational Energy (zpe) 5980.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5980.2 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 CCSD(T)=FULL/6-311G**
ABC
0.74778 0.01974 0.01931

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.056
I2 0.000 1.832 -0.091
I3 0.000 -1.832 -0.091
H4 -0.898 0.000 1.670
H5 0.898 0.000 1.670

Atom - Atom Distances (Å)
  C1 I2 I3 H4 H5
C12.16192.16191.08741.0874
I22.16193.66492.69522.6952
I32.16193.66492.69522.6952
H41.08742.69522.69521.7952
H51.08742.69522.69521.7952

picture of Diiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
I2 C1 I3 115.909 I2 C1 H4 107.427
I2 C1 H5 107.427 I3 C1 H4 107.427
I3 C1 H5 107.427 H4 C1 H5 111.272
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability