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: MP3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-5184.221725
Energy at 298.15K 
HF Energy-5183.793991
Nuclear repulsion energy349.892721
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 3186 3020 3.66      
2 A1 1452 1377 0.20      
3 A1 598 567 4.00      
4 A1 176 167 0.09      
5 A2 1139 1080 0.00      
6 B1 3274 3103 0.32      
7 B1 826 783 4.43      
8 B2 1244 1179 66.20      
9 B2 687 651 68.75      

Unscaled Zero Point Vibrational Energy (zpe) 6291.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 5963.5 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
0.87553 0.04033 0.03885

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 0.934
H2 -0.906 0.000 1.550
H3 0.906 0.000 1.550
Br4 0.000 1.624 -0.124
Br5 0.000 -1.624 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.09501.09501.93881.9388
H21.09501.81112.50242.5024
H31.09501.81112.50242.5024
Br41.93882.50242.50243.2483
Br51.93882.50242.50243.2483

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.582 H2 C1 Br4 107.881
H2 C1 Br5 107.881 H3 C1 Br4 107.881
H3 C1 Br5 107.881 Br4 C1 Br5 113.795
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability