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All results from a given calculation for CHBr3 (bromoform)

using model chemistry: CID/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CID/6-311G**
 hartrees
Energy at 0K-7756.010786
Energy at 298.15K-7756.020687
Nuclear repulsion energy807.386140
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 CID/6-311G**
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 3308 3308 1.04      
2 A1 565 565 0.68      
3 A1 237 237 0.01      
4 E 1252 1252 42.80      
4 E 1252 1252 42.80      
5 E 729 729 80.93      
5 E 729 729 80.93      
6 E 164 164 0.01      
6 E 164 164 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 4199.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4199.6 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 CID/6-311G**
ABC
0.04125 0.04125 0.02094

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.514
H2 0.000 0.000 1.591
Br3 0.000 1.844 -0.045
Br4 1.597 -0.922 -0.045
Br5 -1.597 -0.922 -0.045

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4 Br5
C11.07681.92681.92681.9268
H21.07682.46472.46472.4647
Br31.92682.46473.19403.1940
Br41.92682.46473.19403.1940
Br51.92682.46473.19403.1940

picture of bromoform state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 106.849 H2 C1 Br4 106.849
H2 C1 Br5 106.849 Br3 C1 Br4 111.961
Br3 C1 Br5 111.961 Br4 C1 Br5 111.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability