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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-5179.199089
Energy at 298.15K 
HF Energy-5178.803076
Nuclear repulsion energy350.625319
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 CCD/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 3220 3019 3.33      
2 A1 1503 1409 0.84      
3 A1 596 558 4.75      
4 A1 181 170 0.11      
5 A2 1164 1091 0.00      
6 B1 3315 3108 0.23      
7 B1 834 782 3.53      
8 B2 1272 1193 72.65      
9 B2 674 632 64.55      

Unscaled Zero Point Vibrational Energy (zpe) 6379.0 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 5981.0 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 CCD/6-31G**
ABC
0.86131 0.04064 0.03910

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.948
H2 -0.898 0.000 1.550
H3 0.898 0.000 1.550
Br4 0.000 1.618 -0.126
Br5 0.000 -1.618 -0.126

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08151.08151.94171.9417
H21.08151.79642.49662.4966
H31.08151.79642.49662.4966
Br41.94172.49662.49663.2361
Br51.94172.49662.49663.2361

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.303 H2 C1 Br4 107.933
H2 C1 Br5 107.933 H3 C1 Br4 107.933
H3 C1 Br5 107.933 Br4 C1 Br5 112.884
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability