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All results from a given calculation for CHBr3 (bromoform)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-7756.676955
Energy at 298.15K-7756.686791
HF Energy-7755.825798
Nuclear repulsion energy811.894924
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/cc-pVTZ
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 3202 3040 3.89      
2 A1 555 527 0.48      
3 A1 231 219 0.00      
4 E 1182 1122 30.32      
4 E 1182 1122 30.32      
5 E 706 670 82.17      
5 E 706 670 82.17      
6 E 157 149 0.00      
6 E 157 149 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4038.6 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 3834.6 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/cc-pVTZ
ABC
0.04174 0.04174 0.02120

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.524
H2 0.000 0.000 1.605
Br3 0.000 1.830 -0.045
Br4 1.585 -0.915 -0.045
Br5 -1.585 -0.915 -0.045

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4 Br5
C11.08091.91621.91621.9162
H21.08092.46382.46382.4638
Br31.91622.46383.16913.1691
Br41.91622.46383.16913.1691
Br51.91622.46383.16913.1691

picture of bromoform state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 107.280 H2 C1 Br4 107.280
H2 C1 Br5 107.280 Br3 C1 Br4 111.571
Br3 C1 Br5 111.571 Br4 C1 Br5 111.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability