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 CBr2Cl2 (dibromodichloromethane)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-6103.159491
Energy at 298.15K-6103.165455
HF Energy-6101.574788
Nuclear repulsion energy847.814689
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/6-311G*
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 771 730 135.94      
2 A1 396 375 0.16      
3 A1 256 242 0.22      
4 A1 162 153 0.01      
5 A2 186 176 0.00      
6 B1 714 676 125.05      
7 B1 242 229 0.21      
8 B2 811 768 139.13      
9 B2 278 263 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 1907.2 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1806.3 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 MP2=FULL/6-311G*
ABC
0.04539 0.03105 0.02709

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.405
Cl2 0.000 1.445 1.420
Cl3 0.000 -1.445 1.420
Br4 1.586 0.000 -0.724
Br5 -1.586 0.000 -0.724

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Br4 Br5
C11.76551.76551.94711.9471
Cl21.76552.89023.03313.0331
Cl31.76552.89023.03313.0331
Br41.94713.03313.03313.1717
Br51.94713.03313.03313.1717

picture of dibromodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.869 Cl2 C1 Br4 109.471
Cl2 C1 Br5 109.471 Cl3 C1 Br4 109.471
Cl3 C1 Br5 109.471 Br4 C1 Br5 109.071
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability