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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-5179.236895
Energy at 298.15K-5179.244950
HF Energy-5178.799342
Nuclear repulsion energy350.905103
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 MP3=FULL/6-31G*
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 3223 3024 1.49      
2 A1 1504 1411 0.18      
3 A1 597 560 5.10      
4 A1 182 170 0.11      
5 A2 1164 1092 0.00      
6 B1 3314 3109 1.02      
7 B1 834 783 4.42      
8 B2 1273 1195 66.53      
9 B2 672 630 69.92      

Unscaled Zero Point Vibrational Energy (zpe) 6381.2 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 5987.4 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 MP3=FULL/6-31G*
ABC
0.85913 0.04073 0.03919

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.946
H2 -0.898 0.000 1.557
H3 0.898 0.000 1.557
Br4 0.000 1.618 -0.126
Br5 0.000 -1.618 -0.126

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08611.08611.94011.9401
H21.08611.79562.50062.5006
H31.08611.79562.50062.5006
Br41.94012.50062.50063.2352
Br51.94012.50062.50063.2352

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.505 H2 C1 Br4 108.101
H2 C1 Br5 108.101 H3 C1 Br4 108.101
H3 C1 Br5 108.101 Br4 C1 Br5 112.980
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability