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 CHBr2 (dibromomethyl radical)

using model chemistry: ROMP2/cc-pVTZ-PP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/cc-pVTZ-PP
 hartrees
Energy at 0K-870.016115
Energy at 298.15K 
HF Energy-869.418297
Nuclear repulsion energy203.305289
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 ROMP2/cc-pVTZ-PP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
A' 3266 3266        
A' 643 643        
A' 381 381        
A' 190 190        
A" 1203 1203        
A" 818 818        

Unscaled Zero Point Vibrational Energy (zpe) 3250.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3250.3 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 ROMP2/cc-pVTZ-PP
ABC
1.29804 0.04194 0.04065

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVTZ-PP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.006 0.822 0.000
H2 0.425 1.809 0.000
Br3 -0.006 -0.096 1.596
Br4 -0.006 -0.096 -1.596

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.07691.84101.8410
H21.07692.52242.5224
Br31.84102.52243.1912
Br41.84102.52243.1912

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 117.213 H2 C1 Br4 117.213
Br3 C1 Br4 120.150
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pVTZ-PP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.184      
2 H 0.175      
3 Br 0.005      
4 Br 0.005      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 161.247
(<r2>)1/2 12.698