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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: QCISD(T)=FULL/daug-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 QCISD(T)=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-5184.310568
Energy at 298.15K 
HF Energy-5183.804109
Nuclear repulsion energy349.397730
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 QCISD(T)=FULL/daug-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 3124 3124        
2 A1 1423 1423        
3 A1 583 583        
4 A1 172 172        
5 A2 1122 1122        
6 B1 3215 3215        
7 B1 810 810        
8 B2 1206 1206        
9 B2 657 657        

Unscaled Zero Point Vibrational Energy (zpe) 6155.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6155.5 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 QCISD(T)=FULL/daug-cc-pVDZ
ABC
0.86216 0.04030 0.03880

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.944
H2 -0.910 0.000 1.554
H3 0.910 0.000 1.554
Br4 0.000 1.625 -0.125
Br5 0.000 -1.625 -0.125

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.09541.09541.94521.9452
H21.09541.82022.50762.5076
H31.09541.82022.50762.5076
Br41.94522.50762.50763.2494
Br51.94522.50762.50763.2494

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.365 H2 C1 Br4 107.821
H2 C1 Br5 107.821 H3 C1 Br4 107.821
H3 C1 Br5 107.821 Br4 C1 Br5 113.280
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability