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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CID/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 CID/Def2TZVPP
 hartrees
Energy at 0K-5184.506967
Energy at 298.15K 
HF Energy-5183.870929
Nuclear repulsion energy355.161659
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 CID/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 3262 3262 1.83      
2 A1 1517 1517 0.01      
3 A1 629 629 4.27      
4 A1 183 183 0.11      
5 A2 1191 1191 0.00      
6 B1 3347 3347 1.81      
7 B1 862 862 3.81      
8 B2 1298 1298 69.63      
9 B2 731 731 71.40      

Unscaled Zero Point Vibrational Energy (zpe) 6510.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6510.5 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 CID/Def2TZVPP
ABC
0.89968 0.04157 0.04003

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.923
H2 -0.887 0.000 1.527
H3 0.887 0.000 1.527
Br4 0.000 1.600 -0.123
Br5 0.000 -1.600 -0.123

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.07261.07261.91151.9115
H21.07261.77312.46322.4632
H31.07261.77312.46322.4632
Br41.91152.46322.46323.1997
Br51.91152.46322.46323.1997

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.494 H2 C1 Br4 107.941
H2 C1 Br5 107.941 H3 C1 Br4 107.941
H3 C1 Br5 107.941 Br4 C1 Br5 113.637
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability