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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-5178.712994
Energy at 298.15K 
HF Energy-5178.520458
Nuclear repulsion energy341.061575
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/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 3155 3040 4.58      
2 A1 1475 1421 0.23      
3 A1 527 508 4.86      
4 A1 163 157 0.10      
5 A2 1124 1083 0.00      
6 B1 3251 3132 0.14      
7 B1 815 785 6.59      
8 B2 1243 1198 60.84      
9 B2 595 573 68.60      

Unscaled Zero Point Vibrational Energy (zpe) 6173.3 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 5948.6 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/6-31G
ABC
0.80888 0.03848 0.03700

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.985
H2 -0.910 0.000 1.584
H3 0.910 0.000 1.584
Br4 0.000 1.663 -0.130
Br5 0.000 -1.663 -0.130

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08951.08952.00172.0017
H21.08951.81922.55542.5554
H31.08951.81922.55542.5554
Br42.00172.55542.55543.3257
Br52.00172.55542.55543.3257

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 113.213 H2 C1 Br4 107.841
H2 C1 Br5 107.841 H3 C1 Br4 107.841
H3 C1 Br5 107.841 Br4 C1 Br5 112.348
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability