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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-5179.186473
Energy at 298.15K-5179.194508
HF Energy-5178.799057
Nuclear repulsion energy349.697244
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 3180 3028 2.75      
2 A1 1491 1420 0.43      
3 A1 587 559 5.17      
4 A1 179 171 0.11      
5 A2 1150 1096 0.00      
6 B1 3270 3114 0.38      
7 B1 829 790 4.11      
8 B2 1258 1198 69.51      
9 B2 659 627 73.30      

Unscaled Zero Point Vibrational Energy (zpe) 6301.9 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 6001.3 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
0.85250 0.04046 0.03892

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 0.948
H2 -0.900 0.000 1.563
H3 0.900 0.000 1.563
Br4 0.000 1.626 -0.126
Br5 0.000 -1.626 -0.126

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08941.08941.94841.9484
H21.08941.79912.51062.5106
H31.08941.79912.51062.5106
Br41.94842.51062.51063.2512
Br51.94842.51062.51063.2512

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.331 H2 C1 Br4 108.116
H2 C1 Br5 108.116 H3 C1 Br4 108.116
H3 C1 Br5 108.116 Br4 C1 Br5 113.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability