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All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: MP2=FULL/daug-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 MP2=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-5184.747060
Energy at 298.15K 
HF Energy-5183.964136
Nuclear repulsion energy356.587152
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 MP2=FULL/daug-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 3207 3207 0.92 94.53 0.04 0.08
2 A1 1478 1478 0.02 9.00 0.50 0.67
3 A1 623 623 2.55 15.92 0.05 0.10
4 A1 179 179 0.07 2.70 0.32 0.48
5 A2 1156 1156 0.00 0.87 0.75 0.86
6 B1 3249 3249 3.63 40.92 0.75 0.86
7 B1 843 843 3.91 0.24 0.75 0.86
8 B2 1241 1241 56.40 0.27 0.75 0.86
9 B2 719 719 67.40 3.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6347.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6347.2 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 MP2=FULL/daug-cc-pVTZ
ABC
0.90126 0.04196 0.04040

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.922
H2 -0.891 0.000 1.527
H3 0.891 0.000 1.527
Br4 0.000 1.592 -0.123
Br5 0.000 -1.592 -0.123

Atom - Atom Distances (Å)
  C1 H2 H3 Br4 Br5
C11.07651.07651.90421.9042
H21.07651.78112.45932.4593
H31.07651.78112.45932.4593
Br41.90422.45932.45933.1847
Br51.90422.45932.45933.1847

picture of dibromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.629 H2 C1 Br4 107.947
H2 C1 Br5 107.947 H3 C1 Br4 107.947
H3 C1 Br5 107.947 Br4 C1 Br5 113.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability