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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2=FULL/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 MP2=FULL/TZVP
 hartrees
Energy at 0K-5184.605885
Energy at 298.15K 
HF Energy-5183.859676
Nuclear repulsion energy351.153007
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 MP2=FULL/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 3189 3038 2.78 92.71 0.08 0.14
2 A1 1463 1394 0.53 16.16 0.65 0.79
3 A1 599 571 4.27 11.32 0.12 0.21
4 A1 175 167 0.09 4.89 0.51 0.67
5 A2 1144 1090 0.00 5.65 0.75 0.86
6 B1 3284 3129 1.21 52.05 0.75 0.86
7 B1 832 793 4.46 2.55 0.75 0.86
8 B2 1269 1209 86.92 1.39 0.75 0.86
9 B2 685 653 77.88 8.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6319.8 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 6020.9 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 MP2=FULL/TZVP
ABC
0.88885 0.04055 0.03907

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.929
H2 -0.897 0.000 1.532
H3 0.897 0.000 1.532
Br4 0.000 1.620 -0.123
Br5 0.000 -1.620 -0.123

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08081.08081.93181.9318
H21.08081.79382.48392.4839
H31.08081.79382.48392.4839
Br41.93182.48392.48393.2395
Br51.93182.48392.48393.2395

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.175 H2 C1 Br4 107.702
H2 C1 Br5 107.702 H3 C1 Br4 107.702
H3 C1 Br5 107.702 Br4 C1 Br5 113.951
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability