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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CCSD/TZVP

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/TZVP
 hartrees
Energy at 0K-5184.472906
Energy at 298.15K 
HF Energy-5183.859621
Nuclear repulsion energy349.974540
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/TZVP
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 3185 3039 4.08      
2 A1 1472 1405 0.81      
3 A1 590 563 4.54      
4 A1 174 166 0.10      
5 A2 1141 1089 0.00      
6 B1 3273 3124 0.35      
7 B1 834 796 3.93      
8 B2 1271 1213 92.08      
9 B2 676 645 74.49      

Unscaled Zero Point Vibrational Energy (zpe) 6306.8 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 6019.2 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/TZVP
ABC
0.88293 0.04028 0.03881

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.933
H2 -0.897 0.000 1.537
H3 0.897 0.000 1.537
Br4 0.000 1.625 -0.124
Br5 0.000 -1.625 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08131.08131.93871.9387
H21.08131.79352.49102.4910
H31.08131.79352.49102.4910
Br41.93872.49102.49103.2505
Br51.93872.49102.49103.2505

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.057 H2 C1 Br4 107.736
H2 C1 Br5 107.736 H3 C1 Br4 107.736
H3 C1 Br5 107.736 Br4 C1 Br5 113.927
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability