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: MP2=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-5179.266159
Energy at 298.15K 
HF Energy-5178.833209
Nuclear repulsion energy352.491370
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 MP2=FULL/6-31+G**
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 3214 3019 1.37      
2 A1 1493 1402 0.42      
3 A1 599 563 4.20      
4 A1 179 168 0.10      
5 A2 1166 1095 0.00      
6 B1 3312 3111 2.99      
7 B1 859 807 4.19      
8 B2 1282 1204 84.22      
9 B2 675 634 78.81      

Unscaled Zero Point Vibrational Energy (zpe) 6389.4 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 6000.9 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 MP2=FULL/6-31+G**
ABC
0.86468 0.04113 0.03956

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.946
H2 -0.899 0.000 1.547
H3 0.899 0.000 1.547
Br4 0.000 1.608 -0.125
Br5 0.000 -1.608 -0.125

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08181.08181.93221.9322
H21.08181.79792.48852.4885
H31.08181.79792.48852.4885
Br41.93222.48852.48853.2166
Br51.93222.48852.48853.2166

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.391 H2 C1 Br4 107.958
H2 C1 Br5 107.958 H3 C1 Br4 107.958
H3 C1 Br5 107.958 Br4 C1 Br5 112.691
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability