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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-64.473241
Energy at 298.15K-64.474355
HF Energy-64.223496
Nuclear repulsion energy23.788357
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 CCSD(T)/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 3203 3038        
2 A1 2879 2731        
3 A1 1517 1439        
4 A1 1308 1241        
5 B1 723 686        
6 B1 511 485        
7 B2 3284 3115        
8 B2 923 876        
9 B2 421 399        

Unscaled Zero Point Vibrational Energy (zpe) 7384.6 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 7004.3 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 CCSD(T)/6-31G**
ABC
9.94603 0.94200 0.86050

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.598
B2 0.000 0.000 -0.795
H3 0.000 0.917 1.177
H4 0.000 -0.917 1.177
H5 0.000 0.000 -1.967

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39351.08441.08442.5652
B21.39352.17512.17511.1716
H31.08442.17511.83403.2750
H41.08442.17511.83403.2750
H52.56521.17163.27503.2750

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 122.258
B2 C1 H4 122.258 H4 C1 H3 115.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability