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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: CID/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-5184.521478
Energy at 298.15K 
HF Energy-5183.963279
Nuclear repulsion energy354.804248
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/cc-pVTZ
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 3249 3011 2.16      
2 A1 1511 1400 0.02      
3 A1 625 579 4.19      
4 A1 182 169 0.11      
5 A2 1184 1097 0.00      
6 B1 3332 3087 1.43      
7 B1 858 795 3.82      
8 B2 1290 1195 70.85      
9 B2 726 673 72.20      

Unscaled Zero Point Vibrational Energy (zpe) 6478.4 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 6002.2 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 CID/cc-pVTZ
ABC
0.89901 0.04147 0.03994

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.924
H2 -0.887 0.000 1.528
H3 0.887 0.000 1.528
Br4 0.000 1.602 -0.123
Br5 0.000 -1.602 -0.123

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.07371.07371.91311.9131
H21.07371.77462.46542.4654
H31.07371.77462.46542.4654
Br41.91312.46542.46543.2033
Br51.91312.46542.46543.2033

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.453 H2 C1 Br4 107.939
H2 C1 Br5 107.939 H3 C1 Br4 107.939
H3 C1 Br5 107.939 Br4 C1 Br5 113.687
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability