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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-5127.975694
Energy at 298.15K 
HF Energy-5127.896928
Nuclear repulsion energy348.012121
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/STO-3G
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 3376 3001 1.23      
2 A1 1672 1486 0.62      
3 A1 675 600 6.41      
4 A1 194 173 0.59      
5 A2 1293 1150 0.00      
6 B1 3494 3106 0.84      
7 B1 901 801 0.03      
8 B2 1396 1241 62.41      
9 B2 844 750 37.41      

Unscaled Zero Point Vibrational Energy (zpe) 6922.3 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 6153.2 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/STO-3G
ABC
0.89602 0.03967 0.03827

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.914
H2 -0.898 0.000 1.566
H3 0.898 0.000 1.566
Br4 0.000 1.638 -0.123
Br5 0.000 -1.638 -0.123

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.10981.10981.93831.9383
H21.10981.79582.51822.5182
H31.10981.79582.51822.5182
Br41.93832.51822.51823.2754
Br51.93832.51822.51823.2754

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 108.008 H2 C1 Br4 108.323
H2 C1 Br5 108.323 H3 C1 Br4 108.323
H3 C1 Br5 108.323 Br4 C1 Br5 115.326
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability