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All results from a given calculation for CH2Br2 (dibromomethane)

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

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/6-31+G**
 hartrees
Energy at 0K-5179.288017
Energy at 298.15K-5179.296089
HF Energy-5178.833220
Nuclear repulsion energy351.736546
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/6-31+G**
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 3241 3019 1.41      
2 A1 1506 1403 0.40      
3 A1 597 556 4.38      
4 A1 179 166 0.11      
5 A2 1174 1094 0.00      
6 B1 3334 3106 2.27      
7 B1 862 803 3.88      
8 B2 1294 1206 85.91      
9 B2 676 630 73.30      

Unscaled Zero Point Vibrational Energy (zpe) 6431.0 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5991.1 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/6-31+G**
ABC
0.86494 0.04091 0.03936

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.945
H2 -0.894 0.000 1.553
H3 0.894 0.000 1.553
Br4 0.000 1.612 -0.125
Br5 0.000 -1.612 -0.125

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08121.08121.93491.9349
H21.08121.78712.49312.4931
H31.08121.78712.49312.4931
Br41.93492.49312.49313.2240
Br51.93492.49312.49313.2240

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.481 H2 C1 Br4 108.142
H2 C1 Br5 108.142 H3 C1 Br4 108.142
H3 C1 Br5 108.142 Br4 C1 Br5 112.839
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability