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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-5159.104635
Energy at 298.15K 
HF Energy-5158.912168
Nuclear repulsion energy338.466021
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/3-21G
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 3153 3056 4.79      
2 A1 1496 1450 0.01      
3 A1 535 518 3.89      
4 A1 163 158 0.07      
5 A2 1140 1105 0.00      
6 B1 3234 3135 0.37      
7 B1 804 779 7.41      
8 B2 1248 1209 62.51      
9 B2 641 621 61.79      

Unscaled Zero Point Vibrational Energy (zpe) 6205.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6014.7 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/3-21G
ABC
0.83670 0.03755 0.03619

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.964
H2 -0.903 0.000 1.570
H3 0.903 0.000 1.570
Br4 0.000 1.683 -0.127
Br5 0.000 -1.683 -0.127

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08741.08742.00602.0060
H21.08741.80562.55522.5552
H31.08741.80562.55522.5552
Br42.00602.55522.55523.3667
Br52.00602.55522.55523.3667

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.254 H2 C1 Br4 107.647
H2 C1 Br5 107.647 H3 C1 Br4 107.647
H3 C1 Br5 107.647 Br4 C1 Br5 114.099
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability