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All results from a given calculation for CHBr2 (dibromomethyl radical)

using model chemistry: QCISD(T)/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-5183.980682
Energy at 298.15K 
HF Energy-5183.241986
Nuclear repulsion energy338.251361
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)/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
A' 3234 3234        
A' 629 629        
A' 416 416        
A' 186 186        
A" 1193 1193        
A" 799 799        

Unscaled Zero Point Vibrational Energy (zpe) 3227.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3227.7 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)/Def2TZVPP
ABC
1.28181 0.04111 0.03986

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.006 0.829 0.000
H2 -0.456 1.803 0.000
Br3 0.006 -0.097 1.612
Br4 0.006 -0.097 -1.612

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.07841.85871.8587
H21.07842.53422.5342
Br31.85872.53423.2232
Br41.85872.53423.2232

picture of dibromomethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 116.749 H2 C1 Br4 116.749
Br3 C1 Br4 120.234
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability