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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: MP4/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-5283.808540
Energy at 298.15K 
HF Energy-5282.845682
Nuclear repulsion energy482.885610
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/aug-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' 3155 3070        
2 A' 1310 1275        
3 A' 1065 1036        
4 A' 630 613        
5 A' 360 351        
6 A' 172 168        
7 A" 1200 1167        
8 A" 729 709        
9 A" 297 289        

Unscaled Zero Point Vibrational Energy (zpe) 4458.8 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 4339.3 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/aug-cc-pVTZ
ABC
0.18319 0.04124 0.03441

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.104 0.783 0.000
H2 -1.004 1.389 0.000
F3 0.989 1.590 0.000
Br4 -0.104 -0.291 1.598
Br5 -0.104 -0.291 -1.598

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08561.35831.92601.9260
H21.08562.00302.48822.4882
F31.35832.00302.69972.6997
Br41.92602.48822.69973.1970
Br51.92602.48822.69973.1970

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.591 H2 C1 Br4 108.156
H2 C1 Br5 108.156 F3 C1 Br4 109.356
F3 C1 Br5 109.356 Br4 C1 Br5 112.185
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability