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All results from a given calculation for CHBr3 (bromoform)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-7718.608391
Energy at 298.15K-7718.618047
HF Energy-7718.369349
Nuclear repulsion energy774.639173
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 MP4/3-21G
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 3204 3107        
2 A1 488 473        
3 A1 209 203        
4 E 1185 1149        
4 E 1185 1149        
5 E 647 627        
5 E 647 627        
6 E 146 142        
6 E 146 142        

Unscaled Zero Point Vibrational Energy (zpe) 3927.4 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 3808.8 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 MP4/3-21G
ABC
0.03794 0.03794 0.01925

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.533
H2 0.000 0.000 1.619
Br3 0.000 1.923 -0.046
Br4 1.665 -0.962 -0.046
Br5 -1.665 -0.962 -0.046

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4 Br5
C11.08632.00812.00812.0081
H21.08632.54352.54352.5435
Br32.00812.54353.33083.3308
Br42.00812.54353.33083.3308
Br52.00812.54353.33083.3308

picture of bromoform state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 106.741 H2 C1 Br4 106.741
H2 C1 Br5 106.741 Br3 C1 Br4 112.058
Br3 C1 Br5 112.058 Br4 C1 Br5 112.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability