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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP4=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-5184.255613
Energy at 298.15K 
HF Energy-5183.793754
Nuclear repulsion energy348.884774
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 MP4=FULL/cc-pVDZ
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 3138 3029        
2 A1 1434 1384        
3 A1 584 563        
4 A1 173 167        
5 A2 1118 1079        
6 B1 3229 3117        
7 B1 812 784        
8 B2 1220 1177        
9 B2 666 643        

Unscaled Zero Point Vibrational Energy (zpe) 6186.7 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 5970.8 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 MP4=FULL/cc-pVDZ
ABC
0.87057 0.04009 0.03862

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.937
H2 -0.909 0.000 1.554
H3 0.909 0.000 1.554
Br4 0.000 1.629 -0.125
Br5 0.000 -1.629 -0.125

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.09841.09841.94451.9445
H21.09841.81742.50952.5095
H31.09841.81742.50952.5095
Br41.94452.50952.50953.2578
Br51.94452.50952.50953.2578

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.649 H2 C1 Br4 107.864
H2 C1 Br5 107.864 H3 C1 Br4 107.864
H3 C1 Br5 107.864 Br4 C1 Br5 113.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability