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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CCSD(T)/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-5179.693978
Energy at 298.15K 
HF Energy-5179.163680
Nuclear repulsion energy355.018270
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 CCSD(T)/6-31G(2df,p)
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 3157 3157        
2 A1 1465 1465        
3 A1 607 607        
4 A1 180 180        
5 A2 1141 1141        
6 B1 3236 3236        
7 B1 833 833        
8 B2 1239 1239        
9 B2 697 697        

Unscaled Zero Point Vibrational Energy (zpe) 6277.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6277.1 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 CCSD(T)/6-31G(2df,p)
ABC
0.87389 0.04176 0.04016

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.937
H2 -0.895 0.000 1.552
H3 0.895 0.000 1.552
Br4 0.000 1.596 -0.125
Br5 0.000 -1.596 -0.125

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08641.08641.91681.9168
H21.08641.79062.48212.4821
H31.08641.79062.48212.4821
Br41.91682.48212.48213.1922
Br51.91682.48212.48213.1922

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 110.991 H2 C1 Br4 108.281
H2 C1 Br5 108.281 H3 C1 Br4 108.281
H3 C1 Br5 108.281 Br4 C1 Br5 112.754
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability