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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: QCISD(T)=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 QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-5179.305306
Energy at 298.15K 
HF Energy-5178.832976
Nuclear repulsion energy350.498032
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/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 3189 3189        
2 A1 1483 1483        
3 A1 581 581        
4 A1 174 174        
5 A2 1148 1148        
6 B1 3284 3284        
7 B1 847 847        
8 B2 1268 1268        
9 B2 651 651        

Unscaled Zero Point Vibrational Energy (zpe) 6313.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6313.0 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/6-31+G**
ABC
0.85523 0.04066 0.03911

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.952
H2 -0.901 0.000 1.553
H3 0.901 0.000 1.553
Br4 0.000 1.618 -0.126
Br5 0.000 -1.618 -0.126

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08291.08291.94381.9438
H21.08291.80112.49952.4995
H31.08291.80112.49952.4995
Br41.94382.49952.49953.2352
Br51.94382.49952.49953.2352

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.534 H2 C1 Br4 107.935
H2 C1 Br5 107.935 H3 C1 Br4 107.935
H3 C1 Br5 107.935 Br4 C1 Br5 112.644
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability