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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-65.412753
Energy at 298.15K 
HF Energy-65.261506
Nuclear repulsion energy41.766984
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/SDD
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 3140 3031 13.86      
2 A1 1442 1392 1.33      
3 A1 547 528 3.07      
4 A1 168 162 0.02      
5 A2 1141 1102 0.00      
6 B1 3248 3136 1.44      
7 B1 827 798 9.11      
8 B2 1280 1235 73.15      
9 B2 626 604 74.89      

Unscaled Zero Point Vibrational Energy (zpe) 6209.2 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5993.8 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/SDD
ABC
0.82641 0.03778 0.03639

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.970
H2 -0.912 0.000 1.576
H3 0.912 0.000 1.576
Br4 0.000 1.678 -0.128
Br5 0.000 -1.678 -0.128

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.09491.09492.00562.0056
H21.09491.82362.55982.5598
H31.09491.82362.55982.5598
Br42.00562.55982.55983.3564
Br52.00562.55982.55983.3564

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.774 H2 C1 Br4 107.646
H2 C1 Br5 107.646 H3 C1 Br4 107.646
H3 C1 Br5 107.646 Br4 C1 Br5 113.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability