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 CH2Br2 (dibromomethane)

using model chemistry: MP4/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-5184.669879
Energy at 298.15K 
HF Energy-5183.964169
Nuclear repulsion energy352.552251
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 MP4/aug-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 3127 3043        
2 A1 1450 1411        
3 A1 593 577        
4 A1 173 168        
5 A2 1124 1094        
6 B1 3211 3125        
7 B1 827 805        
8 B2 1227 1194        
9 B2 675 657        

Unscaled Zero Point Vibrational Energy (zpe) 6203.6 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 6037.3 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 MP4/aug-cc-pVTZ
ABC
0.87598 0.04105 0.03951

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.937
H2 -0.900 0.000 1.541
H3 0.900 0.000 1.541
Br4 0.000 1.610 -0.124
Br5 0.000 -1.610 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08411.08411.92841.9284
H21.08411.80032.48542.4854
H31.08411.80032.48542.4854
Br41.92842.48542.48543.2198
Br51.92842.48542.48543.2198

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.264 H2 C1 Br4 107.867
H2 C1 Br5 107.867 H3 C1 Br4 107.867
H3 C1 Br5 107.867 Br4 C1 Br5 113.193
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability