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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CCSD=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-5184.605701
Energy at 298.15K 
HF Energy-5183.859644
Nuclear repulsion energy350.012562
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=FULL/TZVP
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 3185 3018 3.98      
2 A1 1471 1394 0.73      
3 A1 592 561 4.37      
4 A1 175 166 0.10      
5 A2 1147 1087 0.00      
6 B1 3274 3102 0.40      
7 B1 831 788 4.05      
8 B2 1274 1207 91.25      
9 B2 680 644 73.41      

Unscaled Zero Point Vibrational Energy (zpe) 6313.6 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5982.2 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=FULL/TZVP
ABC
0.88398 0.04028 0.03881

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.932
H2 -0.896 0.000 1.536
H3 0.896 0.000 1.536
Br4 0.000 1.625 -0.124
Br5 0.000 -1.625 -0.124

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.08061.08061.93841.9384
H21.08061.79212.49012.4901
H31.08061.79212.49012.4901
Br41.93842.49012.49013.2505
Br51.93842.49012.49013.2505

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.040 H2 C1 Br4 107.733
H2 C1 Br5 107.733 H3 C1 Br4 107.733
H3 C1 Br5 107.733 Br4 C1 Br5 113.957
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability