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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-5159.681385
Energy at 298.15K 
HF Energy-5159.344965
Nuclear repulsion energy350.887038
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 CID/3-21G*
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 3213 2990 2.87      
2 A1 1553 1445 0.08      
3 A1 614 572 5.27      
4 A1 176 164 0.12      
5 A2 1192 1109 0.00      
6 B1 3294 3065 0.20      
7 B1 861 801 5.82      
8 B2 1305 1214 58.80      
9 B2 699 651 64.10      

Unscaled Zero Point Vibrational Energy (zpe) 6454.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 6005.7 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 CID/3-21G*
ABC
0.84106 0.04089 0.03929

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.961
H2 -0.899 0.000 1.566
H3 0.899 0.000 1.566
Br4 0.000 1.613 -0.127
Br5 0.000 -1.613 -0.127

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08311.08311.94591.9459
H21.08311.79772.50502.5050
H31.08311.79772.50502.5050
Br41.94592.50502.50503.2260
Br51.94592.50502.50503.2260

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.179 H2 C1 Br4 108.184
H2 C1 Br5 108.184 H3 C1 Br4 108.184
H3 C1 Br5 108.184 Br4 C1 Br5 111.975
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability