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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-64.441526
Energy at 298.15K-64.442708
HF Energy-64.233062
Nuclear repulsion energy23.843293
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 3178 3020 15.05      
2 A1 2855 2713 16.54      
3 A1 1508 1433 53.56      
4 A1 1300 1236 4.87      
5 B1 728 691 92.46      
6 B1 624 593 15.75      
7 B2 3258 3096 1.68      
8 B2 936 889 49.21      
9 B2 409 388 3.89      

Unscaled Zero Point Vibrational Energy (zpe) 7397.7 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 7030.0 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 MP2/6-311G*
ABC
9.89609 0.94975 0.86658

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 -0.791
H3 0.000 0.919 1.175
H4 0.000 -0.919 1.175
H5 0.000 0.000 -1.966

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38551.08681.08682.5606
B21.38552.16952.16951.1751
H31.08682.16951.83863.2720
H41.08682.16951.83863.2720
H52.56061.17513.27203.2720

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 122.232
B2 C1 H4 122.232 H4 C1 H3 115.536
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability