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All results from a given calculation for CBr2Cl2 (dibromodichloromethane)

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-6097.111468
Energy at 298.15K-6097.117526
HF Energy-6096.560937
Nuclear repulsion energy849.989159
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 CISD/6-31G*
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 820 760 117.45      
2 A1 409 379 0.29      
3 A1 262 242 0.00      
4 A1 171 158 0.00      
5 A2 192 178 0.00      
6 B1 753 697 111.66      
7 B1 249 230 0.00      
8 B2 869 805 116.75      
9 B2 284 263 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2004.6 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1855.8 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 CISD/6-31G*
ABC
0.04552 0.03124 0.02727

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.411
Cl2 0.000 1.444 1.416
Cl3 0.000 -1.444 1.416
Br4 1.579 0.000 -0.723
Br5 -1.579 0.000 -0.723

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Br4 Br5
C11.75991.75991.94431.9443
Cl21.75992.88893.02623.0262
Cl31.75992.88893.02623.0262
Br41.94433.02623.02623.1588
Br51.94433.02623.02623.1588

picture of dibromodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 110.322 Cl2 C1 Br4 109.461
Cl2 C1 Br5 109.461 Cl3 C1 Br4 109.461
Cl3 C1 Br5 109.461 Br4 C1 Br5 108.647
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability