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All results from a given calculation for CHBr3 (bromoform)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-7756.064133
Energy at 298.15K-7756.073961
HF Energy-7755.539802
Nuclear repulsion energy804.977493
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 MP2/6-311G**
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 3219 3059 0.88      
2 A1 552 524 0.44      
3 A1 230 219 0.00      
4 E 1201 1141 40.03      
4 E 1201 1141 40.03      
5 E 694 660 87.73      
5 E 694 660 87.73      
6 E 159 151 0.00      
6 E 159 151 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4054.5 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 3852.6 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 MP2/6-311G**
ABC
0.04101 0.04101 0.02082

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.518
H2 0.000 0.000 1.603
Br3 0.000 1.849 -0.045
Br4 1.601 -0.925 -0.045
Br5 -1.601 -0.925 -0.045

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4 Br5
C11.08471.93311.93321.9332
H21.08472.47712.47712.4771
Br31.93312.47713.20303.2030
Br41.93322.47713.20303.2030
Br51.93322.47713.20303.2030

picture of bromoform state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 106.944 H2 C1 Br4 106.944
H2 C1 Br5 106.944 Br3 C1 Br4 111.876
Br3 C1 Br5 111.876 Br4 C1 Br5 111.876
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability