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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: QCISD(T)/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-5184.644674
Energy at 298.15K 
HF Energy-5183.870899
Nuclear repulsion energy352.117228
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 QCISD(T)/Def2TZVPP
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 3144 3144        
2 A1 1448 1448        
3 A1 595 595        
4 A1 173 173        
5 A2 1125 1125        
6 B1 3229 3229        
7 B1 822 822        
8 B2 1228 1228        
9 B2 679 679        

Unscaled Zero Point Vibrational Energy (zpe) 6221.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6221.4 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 QCISD(T)/Def2TZVPP
ABC
0.87942 0.04090 0.03938

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.935
H2 -0.897 0.000 1.540
H3 0.897 0.000 1.540
Br4 0.000 1.613 -0.124
Br5 0.000 -1.613 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08201.08201.92961.9296
H21.08201.79482.48492.4849
H31.08201.79482.48492.4849
Br41.92962.48492.48493.2256
Br51.92962.48492.48493.2256

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.080 H2 C1 Br4 107.860
H2 C1 Br5 107.860 H3 C1 Br4 107.860
H3 C1 Br5 107.860 Br4 C1 Br5 113.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability