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All results from a given calculation for CHBr3 (bromoform)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-7748.612996
Energy at 298.15K-7748.622750
HF Energy-7748.091517
Nuclear repulsion energy801.092439
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 CCSD(T)/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 3216 3094        
2 A1 536 516        
3 A1 224 215        
4 E 1183 1138        
4 E 1183 1138        
5 E 661 636        
5 E 661 636        
6 E 160 154        
6 E 160 154        

Unscaled Zero Point Vibrational Energy (zpe) 3991.5 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3840.2 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 CCSD(T)/6-31G*
ABC
0.04067 0.04067 0.02067

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.550
H2 0.000 0.000 1.638
Br3 0.000 1.856 -0.047
Br4 1.607 -0.928 -0.047
Br5 -1.607 -0.928 -0.047

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4 Br5
C11.08731.94971.94971.9497
H21.08732.50652.50652.5065
Br31.94972.50653.21443.2144
Br41.94972.50653.21443.2144
Br51.94972.50653.21443.2144

picture of bromoform state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 107.845 H2 C1 Br4 107.845
H2 C1 Br5 107.845 Br3 C1 Br4 111.048
Br3 C1 Br5 111.048 Br4 C1 Br5 111.048
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability