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

using model chemistry: MP3/cc-pVDZ

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 MP3/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP3/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-2611.638048
Energy at 298.15K 
HF Energy-2611.367734
Nuclear repulsion energy80.255382
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 MP3/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 A1 3233 3065 4.27      
2 A1 1407 1334 23.56      
3 A1 723 686 16.60      
4 B1 255i 242i 67.78      
5 B2 3391 3214 0.61      
6 B2 933 885 1.00      

Unscaled Zero Point Vibrational Energy (zpe) 4716.3 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4470.6 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 MP3/cc-pVDZ
ABC
9.05378 0.37429 0.35943

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.492
Br2 0.000 0.000 0.370
H3 0.000 0.961 -2.004
H4 0.000 -0.961 -2.004

Atom - Atom Distances (Å)
  C1 Br2 H3 H4
C11.86171.08931.0893
Br21.86172.56162.5616
H31.08932.56161.9222
H41.08932.56161.9222

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 118.077 Br2 C1 H4 118.077
H3 C1 H4 123.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability