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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-64.464104
Energy at 298.15K-64.465250
HF Energy-64.239349
Nuclear repulsion energy23.848022
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 MP2/6-311G**
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 3182 3023 16.67      
2 A1 2868 2725 17.10      
3 A1 1500 1425 47.79      
4 A1 1278 1214 5.73      
5 B1 723 687 72.49      
6 B1 624 593 18.98      
7 B2 3265 3102 2.08      
8 B2 922 876 48.83      
9 B2 374 355 2.58      

Unscaled Zero Point Vibrational Energy (zpe) 7367.1 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 7000.2 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 MP2/6-311G**
ABC
9.85058 0.95078 0.86708

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.595
B2 0.000 0.000 -0.790
H3 0.000 0.921 1.172
H4 0.000 -0.921 1.172
H5 0.000 0.000 -1.963

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38581.08681.08682.5587
B21.38582.16762.16761.1729
H31.08682.16761.84293.2675
H41.08682.16761.84293.2675
H52.55871.17293.26753.2675

picture of methyleneborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 B2 H5 180.000 B2 C1 H3 122.020
B2 C1 H4 122.020 H4 C1 H3 115.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability