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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K-0.001652
Nuclear repulsion energy33.797187
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 AM1
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 3097 2953 25.01      
2 A1 1328 1266 2.84      
3 A1 594 566 8.58      
4 A1 176 168 0.29      
5 A2 971 926 0.00      
6 B1 3042 2901 44.63      
7 B1 758 722 2.51      
8 B2 1150 1097 18.05      
9 B2 745 710 41.76      

Unscaled Zero Point Vibrational Energy (zpe) 5930.6 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5654.8 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 AM1
ABC
0.89328 0.04199 0.04043

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.918
H2 -0.911 0.000 1.553
H3 0.911 0.000 1.553
Br4 0.000 1.591 -0.123
Br5 0.000 -1.591 -0.123

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.11041.11041.90171.9017
H21.11041.82212.48412.4841
H31.11041.82212.48412.4841
Br41.90172.48412.48413.1829
Br51.90172.48412.48413.1829

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 110.268 H2 C1 Br4 108.236
H2 C1 Br5 108.236 H3 C1 Br4 108.236
H3 C1 Br5 108.236 Br4 C1 Br5 113.622
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability