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 CHBr2F (dibromofluoromethane)

using model chemistry: QCISD(T)=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-5283.282567
Energy at 298.15K 
HF Energy-5282.637558
Nuclear repulsion energy478.278625
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 QCISD(T)=FULL/cc-pVDZ
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' 3168 3038        
2 A' 1323 1268        
3 A' 1119 1073        
4 A' 619 594        
5 A' 358 344        
6 A' 172 165        
7 A" 1194 1145        
8 A" 711 681        
9 A" 298 285        

Unscaled Zero Point Vibrational Energy (zpe) 4480.7 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 4297.0 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 QCISD(T)=FULL/cc-pVDZ
ABC
0.18125 0.04031 0.03370

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.103 0.792 0.000
H2 -1.025 1.390 0.000
F3 0.980 1.605 0.000
Br4 -0.103 -0.294 1.617
Br5 -0.103 -0.294 -1.617

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.09891.35341.94801.9480
H21.09892.01582.51012.5101
F31.35342.01582.71892.7189
Br41.94802.51012.71893.2341
Br51.94802.51012.71893.2341

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.140 H2 C1 Br4 107.652
H2 C1 Br5 107.652 F3 C1 Br4 109.567
F3 C1 Br5 109.567 Br4 C1 Br5 112.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability