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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: QCISD(T)/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 QCISD(T)/6-311G*
 hartrees
Energy at 0K-5184.200442
Energy at 298.15K 
HF Energy-5183.767935
Nuclear repulsion energy349.012854
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)/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 3124 3008        
2 A1 1466 1412        
3 A1 582 561        
4 A1 173 167        
5 A2 1150 1107        
6 B1 3207 3088        
7 B1 835 804        
8 B2 1264 1217        
9 B2 659 635        

Unscaled Zero Point Vibrational Energy (zpe) 6230.1 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 5998.4 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)/6-311G*
ABC
0.87428 0.04009 0.03862

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.937
H2 -0.901 0.000 1.548
H3 0.901 0.000 1.548
Br4 0.000 1.629 -0.125
Br5 0.000 -1.629 -0.125

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08841.08841.94431.9443
H21.08841.80112.50252.5025
H31.08841.80112.50252.5025
Br41.94432.50252.50253.2582
Br51.94432.50252.50253.2582

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.665 H2 C1 Br4 107.853
H2 C1 Br5 107.853 H3 C1 Br4 107.853
H3 C1 Br5 107.853 Br4 C1 Br5 113.831
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability