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All results from a given calculation for CH2Br (bromomethyl radical)

using model chemistry: CCSD(T)/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C2V 2A1

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at CCSD(T)/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pVQZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at CCSD(T)/cc-pVQZ
 hartrees
Energy at 0K-2611.956812
Energy at 298.15K 
HF Energy-2611.463954
Nuclear repulsion energy81.061564
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 CCSD(T)/cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3189 3092        
2 A1 1396 1354        
3 A1 723 701        
4 B1 110 106        
5 B2 3342 3241        
6 B2 930 902        

Unscaled Zero Point Vibrational Energy (zpe) 4845.1 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 4698.3 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 CCSD(T)/cc-pVQZ
ABC
9.25434 0.38173 0.36661

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.478
Br2 0.000 0.000 0.367
H3 0.000 0.951 -1.980
H4 0.000 -0.951 -1.980

Atom - Atom Distances (Å)
  C1 Br2 H3 H4
C11.84451.07521.0752
Br21.84452.53202.5320
H31.07522.53201.9013
H41.07522.53201.9013

picture of bromomethyl radical state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 H3 117.848 Br2 C1 H4 117.848
H3 C1 H4 124.303
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability