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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CCSD(T)=FULL/cc-pVTZ-PP

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)=FULL/cc-pVTZ-PP
 hartrees
Energy at 0K-870.821884
Energy at 298.15K 
HF Energy-870.053951
Nuclear repulsion energy213.086401
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)=FULL/cc-pVTZ-PP
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 3162 3162        
2 A1 1456 1456        
3 A1 596 596        
4 A1 173 173        
5 A2 1125 1125        
6 B1 3222 3222        
7 B1 820 820        
8 B2 1223 1223        
9 B2 680 680        

Unscaled Zero Point Vibrational Energy (zpe) 6228.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6228.0 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)=FULL/cc-pVTZ-PP
ABC
0.88495 0.04122 0.03969

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ-PP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.933
H2 -0.894 0.000 1.534
H3 0.894 0.000 1.534
Br4 0.000 1.606 -0.124
Br5 0.000 -1.606 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.07781.07781.92261.9226
H21.07781.78852.47572.4757
H31.07781.78852.47572.4757
Br41.92262.47572.47573.2129
Br51.92262.47572.47573.2129

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.134 H2 C1 Br4 107.860
H2 C1 Br5 107.860 H3 C1 Br4 107.860
H3 C1 Br5 107.860 Br4 C1 Br5 113.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability