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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-64.426967
Energy at 298.15K-64.428181
HF Energy-64.218436
Nuclear repulsion energy23.850125
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 CISD/6-31G*
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 3218 2979 5.09      
2 A1 2898 2683 21.91      
3 A1 1560 1444 42.13      
4 A1 1337 1238 1.91      
5 B1 765 708 86.06      
6 B1 599 555 1.39      
7 B2 3288 3044 0.00      
8 B2 940 870 49.81      
9 B2 448 415 1.48      

Unscaled Zero Point Vibrational Energy (zpe) 7525.7 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 6967.3 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 CISD/6-31G*
ABC
9.94009 0.94971 0.86688

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.594
B2 0.000 0.000 -0.790
H3 0.000 0.917 1.176
H4 0.000 -0.917 1.176
H5 0.000 0.000 -1.967

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38481.08601.08602.5613
B21.38482.16972.16971.1765
H31.08602.16971.83453.2739
H41.08602.16971.83453.2739
H52.56131.17653.27393.2739

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 122.370
B2 C1 H4 122.370 H4 C1 H3 115.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability