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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2=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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-5179.232438
Energy at 298.15K 
HF Energy-5178.803192
Nuclear repulsion energy352.062444
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3222 3011 2.24      
2 A1 1498 1399 0.73      
3 A1 601 562 4.77      
4 A1 182 170 0.10      
5 A2 1163 1087 0.00      
6 B1 3322 3104 0.86      
7 B1 833 778 3.98      
8 B2 1266 1183 71.83      
9 B2 676 631 73.63      

Unscaled Zero Point Vibrational Energy (zpe) 6381.5 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5962.9 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/6-31G**
ABC
0.86581 0.04100 0.03944

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.945
H2 -0.899 0.000 1.546
H3 0.899 0.000 1.546
Br4 0.000 1.611 -0.125
Br5 0.000 -1.611 -0.125

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08121.08121.93391.9339
H21.08121.79712.48912.4891
H31.08121.79712.48912.4891
Br41.93392.48912.48913.2218
Br51.93392.48912.48913.2218

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.420 H2 C1 Br4 107.923
H2 C1 Br5 107.923 H3 C1 Br4 107.923
H3 C1 Br5 107.923 Br4 C1 Br5 112.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability