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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-64.449075
Energy at 298.15K-64.450193
HF Energy-64.218040
Nuclear repulsion energy23.723200
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 3156 3037        
2 A1 2849 2741        
3 A1 1513 1456        
4 A1 1307 1257        
5 B1 722 695        
6 B1 523 503        
7 B2 3228 3106        
8 B2 920 885        
9 B2 425 409        

Unscaled Zero Point Vibrational Energy (zpe) 7321.3 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 7043.9 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
9.85891 0.93891 0.85726

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 0.921 1.183
H4 0.000 -0.921 1.183
H5 0.000 0.000 -1.976

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39321.09091.09092.5742
B21.39322.18182.18181.1809
H31.09092.18181.84213.2904
H41.09092.18181.84213.2904
H52.57421.18093.29043.2904

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 122.406
B2 C1 H4 122.406 H4 C1 H3 115.187
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability