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All results from a given calculation for CHBr3 (bromoform)

using model chemistry: QCISD/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 QCISD/6-31+G**
 hartrees
Energy at 0K-7748.659872
Energy at 298.15K-7748.669700
HF Energy-7748.143134
Nuclear repulsion energy805.893453
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 QCISD/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 3264 3086 4.79      
2 A1 556 526 0.68      
3 A1 232 219 0.00      
4 E 1213 1147 41.75      
4 E 1213 1147 41.75      
5 E 681 644 78.88      
5 E 681 644 78.88      
6 E 163 154 0.01      
6 E 163 154 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 4082.5 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 3859.6 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 QCISD/6-31+G**
ABC
0.04118 0.04118 0.02095

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.560
H2 0.000 0.000 1.641
Br3 0.000 1.844 -0.048
Br4 1.597 -0.922 -0.048
Br5 -1.597 -0.922 -0.048

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4 Br5
C11.08151.94111.94111.9411
H21.08152.50022.50022.5002
Br31.94112.50023.19343.1934
Br41.94112.50023.19343.1934
Br51.94112.50023.19343.1934

picture of bromoform state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 108.227 H2 C1 Br4 108.227
H2 C1 Br5 108.227 Br3 C1 Br4 110.686
Br3 C1 Br5 110.686 Br4 C1 Br5 110.686
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability