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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: QCISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-5184.226446
Energy at 298.15K 
HF Energy-5183.793844
Nuclear repulsion energy349.374657
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 QCISD/cc-pVDZ
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 3152 3024 4.96      
2 A1 1444 1386 0.40      
3 A1 591 567 4.13      
4 A1 175 168 0.08      
5 A2 1130 1084 0.00      
6 B1 3239 3108 0.12      
7 B1 822 789 4.24      
8 B2 1234 1184 69.43      
9 B2 675 648 74.07      

Unscaled Zero Point Vibrational Energy (zpe) 6231.1 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5978.1 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 QCISD/cc-pVDZ
ABC
0.87152 0.04022 0.03874

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.937
H2 -0.908 0.000 1.554
H3 0.908 0.000 1.554
Br4 0.000 1.626 -0.125
Br5 0.000 -1.626 -0.125

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.09751.09751.94201.9420
H21.09751.81532.50702.5070
H31.09751.81532.50702.5070
Br41.94202.50702.50703.2526
Br51.94202.50702.50703.2526

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.597 H2 C1 Br4 107.891
H2 C1 Br5 107.891 H3 C1 Br4 107.891
H3 C1 Br5 107.891 Br4 C1 Br5 113.743
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability