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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CCSD(T)/aug-cc-pVDZ

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)/aug-cc-pVDZ
 hartrees
Energy at 0K-5184.281291
Energy at 298.15K 
HF Energy-5183.802877
Nuclear repulsion energy349.102551
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)/aug-cc-pVDZ
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 3006        
2 A1 1418 1365        
3 A1 583 561        
4 A1 173 167        
5 A2 1118 1076        
6 B1 3212 3092        
7 B1 813 782        
8 B2 1213 1167        
9 B2 657 632        

Unscaled Zero Point Vibrational Energy (zpe) 6155.1 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5924.3 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 CCSD(T)/aug-cc-pVDZ
ABC
0.85892 0.04025 0.03874

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.946
H2 -0.911 0.000 1.556
H3 0.911 0.000 1.556
Br4 0.000 1.626 -0.126
Br5 0.000 -1.626 -0.126

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.09651.09651.94731.9473
H21.09651.82262.51042.5104
H31.09651.82262.51042.5104
Br41.94732.51042.51043.2515
Br51.94732.51042.51043.2515

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.420 H2 C1 Br4 107.827
H2 C1 Br5 107.827 H3 C1 Br4 107.827
H3 C1 Br5 107.827 Br4 C1 Br5 113.202
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability