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

using model chemistry: MP3/cc-pVTZ

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

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at MP3/cc-pVTZ
 hartrees
Energy at 0K-2611.851966
Energy at 298.15K 
HF Energy-2611.458336
Nuclear repulsion energy81.038992
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-pVTZ
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 3237 3058 4.49      
2 A1 1429 1350 20.08      
3 A1 732 692 15.65      
4 B1 106 100 65.28      
5 B2 3390 3202 1.03      
6 B2 949 896 0.92      

Unscaled Zero Point Vibrational Energy (zpe) 4920.9 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 4648.8 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-pVTZ
ABC
9.33431 0.38120 0.36625

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.479
Br2 0.000 0.000 0.367
H3 0.000 0.947 -1.983
H4 0.000 -0.947 -1.983

Atom - Atom Distances (Å)
  C1 Br2 H3 H4
C11.84541.07271.0727
Br21.84542.53352.5335
H31.07272.53351.8931
H41.07272.53351.8931

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 118.061 Br2 C1 H4 118.061
H3 C1 H4 123.877
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability