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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CCSD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-5179.201831
Energy at 298.15K 
HF Energy-5178.803016
Nuclear repulsion energy350.195069
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/6-31G**
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 3216 2999 3.41      
2 A1 1498 1397 0.98      
3 A1 591 551 4.88      
4 A1 180 168 0.11      
5 A2 1157 1079 0.00      
6 B1 3310 3087 0.23      
7 B1 830 774 3.52      
8 B2 1264 1179 75.45      
9 B2 664 619 70.24      

Unscaled Zero Point Vibrational Energy (zpe) 6354.8 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 5926.5 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/6-31G**
ABC
0.85868 0.04054 0.03900

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.950
H2 -0.899 0.000 1.551
H3 0.899 0.000 1.551
Br4 0.000 1.620 -0.126
Br5 0.000 -1.620 -0.126

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08151.08151.94441.9444
H21.08151.79752.49892.4989
H31.08151.79752.49892.4989
Br41.94442.49892.49893.2399
Br51.94442.49892.49893.2399

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.403 H2 C1 Br4 107.918
H2 C1 Br5 107.918 H3 C1 Br4 107.918
H3 C1 Br5 107.918 Br4 C1 Br5 112.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability