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All results from a given calculation for CHBr3 (bromoform)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-7748.616142
Energy at 298.15K-7748.625885
HF Energy-7748.091335
Nuclear repulsion energy800.281336
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 MP4/6-31G*
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 3201 3056        
2 A1 533 509        
3 A1 223 213        
4 E 1177 1124        
4 E 1177 1124        
5 E 656 627        
5 E 656 627        
6 E 159 152        
6 E 159 152        

Unscaled Zero Point Vibrational Energy (zpe) 3971.4 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3791.9 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 MP4/6-31G*
ABC
0.04059 0.04059 0.02063

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.552
H2 0.000 0.000 1.641
Br3 0.000 1.858 -0.047
Br4 1.609 -0.929 -0.047
Br5 -1.609 -0.929 -0.047

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4 Br5
C11.08901.95191.95191.9519
H21.08902.51022.51022.5102
Br31.95192.51023.21753.2175
Br41.95192.51023.21753.2175
Br51.95192.51023.21753.2175

picture of bromoform state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 107.880 H2 C1 Br4 107.880
H2 C1 Br5 107.880 Br3 C1 Br4 111.014
Br3 C1 Br5 111.014 Br4 C1 Br5 111.014
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability