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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-5283.773677
Energy at 298.15K 
HF Energy-5282.842909
Nuclear repulsion energy482.033471
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 MP4/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3154 3057        
2 A' 1320 1280        
3 A' 1095 1061        
4 A' 628 609        
5 A' 361 350        
6 A' 171 166        
7 A" 1194 1157        
8 A" 724 702        
9 A" 298 289        

Unscaled Zero Point Vibrational Energy (zpe) 4472.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4335.0 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 MP4/cc-pVTZ
ABC
0.18287 0.04106 0.03427

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.103 0.786 0.000
H2 -1.010 1.382 0.000
F3 0.979 1.597 0.000
Br4 -0.103 -0.292 1.602
Br5 -0.103 -0.292 -1.602

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08511.35161.93161.9316
H21.08512.00052.48862.4886
F31.35162.00052.70312.7031
Br41.93162.48862.70313.2044
Br51.93162.48862.70313.2044

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.882 H2 C1 Br4 107.847
H2 C1 Br5 107.847 F3 C1 Br4 109.566
F3 C1 Br5 109.566 Br4 C1 Br5 112.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability