return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHBr3 (bromoform)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-77.354181
Energy at 298.15K-77.363809
HF Energy-77.164115
Nuclear repulsion energy63.410613
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/LANL2DZ
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 3207 3089 1.29      
2 A1 498 480 0.65      
3 A1 211 203 0.00      
4 E 1199 1154 33.97      
4 E 1199 1154 33.97      
5 E 613 591 68.17      
5 E 613 591 68.17      
6 E 149 144 0.00      
6 E 149 144 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3918.8 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 3774.2 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 MP2/LANL2DZ
ABC
0.03748 0.03748 0.01902

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.544
H2 0.000 0.000 1.638
Br3 0.000 1.935 -0.047
Br4 1.675 -0.967 -0.047
Br5 -1.675 -0.967 -0.047

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4 Br5
C11.09402.02282.02282.0228
H21.09402.56532.56532.5653
Br32.02282.56533.35093.3509
Br42.02282.56533.35093.3509
Br52.02282.56533.35093.3509

picture of bromoform state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 106.977 H2 C1 Br4 106.977
H2 C1 Br5 106.977 Br3 C1 Br4 111.846
Br3 C1 Br5 111.846 Br4 C1 Br5 111.846
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability