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All results from a given calculation for CHBr3 (bromoform)

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-7748.654388
Energy at 298.15K-7748.664236
HF Energy-7748.143270
Nuclear repulsion energy806.973432
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 CCD/6-31+G**
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 3272 3083 4.93      
2 A1 560 528 0.69      
3 A1 234 220 0.00      
4 E 1223 1152 39.34      
4 E 1223 1152 39.34      
5 E 692 652 71.24      
5 E 692 652 71.24      
6 E 164 155 0.01      
6 E 164 155 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 4110.9 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3873.7 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 CCD/6-31+G**
ABC
0.04129 0.04129 0.02100

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.557
H2 0.000 0.000 1.638
Br3 0.000 1.841 -0.047
Br4 1.595 -0.921 -0.047
Br5 -1.595 -0.921 -0.047

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4 Br5
C11.08111.93811.93811.9381
H21.08112.49652.49652.4965
Br31.93812.49653.18933.1893
Br41.93812.49653.18933.1893
Br51.93812.49653.18933.1893

picture of bromoform state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 108.182 H2 C1 Br4 108.182
H2 C1 Br5 108.182 Br3 C1 Br4 110.729
Br3 C1 Br5 110.729 Br4 C1 Br5 110.729
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability