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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CCSD(T)/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)/6-311G*
 hartrees
Energy at 0K-5184.200086
Energy at 298.15K 
HF Energy-5183.767957
Nuclear repulsion energy349.130850
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)/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 3126 3009        
2 A1 1467 1412        
3 A1 584 562        
4 A1 173 167        
5 A2 1151 1108        
6 B1 3208 3088        
7 B1 835 804        
8 B2 1265 1218        
9 B2 661 636        

Unscaled Zero Point Vibrational Energy (zpe) 6234.9 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 6001.7 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)/6-311G*
ABC
0.87482 0.04012 0.03864

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.936
H2 -0.900 0.000 1.548
H3 0.900 0.000 1.548
Br4 0.000 1.629 -0.124
Br5 0.000 -1.629 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08831.08831.94361.9436
H21.08831.80062.50192.5019
H31.08831.80062.50192.5019
Br41.94362.50192.50193.2570
Br51.94362.50192.50193.2570

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.643 H2 C1 Br4 107.858
H2 C1 Br5 107.858 H3 C1 Br4 107.858
H3 C1 Br5 107.858 Br4 C1 Br5 113.832
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability