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All results from a given calculation for CHBr3 (bromoform)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-7748.718648
Energy at 298.15K-7748.728493
HF Energy-7748.143470
Nuclear repulsion energy810.471155
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=FULL/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 3261 3063 6.58      
2 A1 563 529 0.55      
3 A1 235 221 0.00      
4 E 1210 1136 39.82      
4 E 1210 1136 39.82      
5 E 687 645 83.69      
5 E 687 645 83.69      
6 E 164 154 0.01      
6 E 164 154 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 4090.3 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 3841.6 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=FULL/6-31+G**
ABC
0.04166 0.04166 0.02119

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.559
H2 0.000 0.000 1.641
Br3 0.000 1.833 -0.048
Br4 1.587 -0.916 -0.048
Br5 -1.587 -0.916 -0.048

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4 Br5
C11.08211.93061.93061.9306
H21.08212.49212.49212.4921
Br31.93062.49213.17473.1747
Br41.93062.49213.17473.1747
Br51.93062.49213.17473.1747

picture of bromoform state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 108.304 H2 C1 Br4 108.304
H2 C1 Br5 108.304 Br3 C1 Br4 110.612
Br3 C1 Br5 110.612 Br4 C1 Br5 110.612
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability