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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-5184.216554
Energy at 298.15K 
HF Energy-5183.794014
Nuclear repulsion energy351.016090
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 MP2=FULL/cc-pVDZ
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 3170 3013 3.66      
2 A1 1443 1372 0.18      
3 A1 603 573 3.90      
4 A1 177 169 0.08      
5 A2 1135 1079 0.00      
6 B1 3263 3102 0.61      
7 B1 824 783 4.84      
8 B2 1234 1173 63.55      
9 B2 690 656 74.11      

Unscaled Zero Point Vibrational Energy (zpe) 6270.0 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 5959.0 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 MP2=FULL/cc-pVDZ
ABC
0.87924 0.04061 0.03911

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.932
H2 -0.906 0.000 1.548
H3 0.906 0.000 1.548
Br4 0.000 1.619 -0.124
Br5 0.000 -1.619 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.09571.09571.93251.9325
H21.09571.81152.49752.4975
H31.09571.81152.49752.4975
Br41.93252.49752.49753.2371
Br51.93252.49752.49753.2371

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.504 H2 C1 Br4 107.908
H2 C1 Br5 107.908 H3 C1 Br4 107.908
H3 C1 Br5 107.908 Br4 C1 Br5 113.762
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability