return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-64.342708
Energy at 298.15K-64.344008
HF Energy-64.207278
Nuclear repulsion energy23.500427
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/SDD
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 3145 3036 10.35      
2 A1 2862 2763 27.01      
3 A1 1477 1426 58.67      
4 A1 1318 1273 1.60      
5 B1 797 770 141.18      
6 B1 671 648 0.46      
7 B2 3235 3122 0.68      
8 B2 959 926 56.88      
9 B2 488 471 4.88      

Unscaled Zero Point Vibrational Energy (zpe) 7476.5 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 7217.1 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/SDD
ABC
9.77689 0.91728 0.83860

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.606
B2 0.000 0.000 -0.808
H3 0.000 0.925 1.195
H4 0.000 -0.925 1.195
H5 0.000 0.000 -1.984

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.41361.09661.09662.5902
B21.41362.20602.20601.1766
H31.09662.20601.84983.3111
H41.09662.20601.84983.3111
H52.59021.17663.31113.3111

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 122.495
B2 C1 H4 122.495 H4 C1 H3 115.009
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability