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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G2
 hartrees
Energy at 0K-64.533274
Energy at 298.15K-64.528940
HF Energy-64.218620
Nuclear repulsion energy23.999123
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 HF/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 3318 3127 1.31      
2 A1 2975 2803 34.49      
3 A1 1636 1542 50.97      
4 A1 1402 1321 0.00      
5 B1 864 814 94.56      
6 B1 734 691 0.29      
7 B2 3384 3188 0.68      
8 B2 989 932 66.42      
9 B2 509 480 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 7905.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7448.2 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=FULL/6-31G*
ABC
9.91260 0.95059 0.86741

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

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 -0.790
H3 0.000 0.919 1.174
H4 0.000 -0.919 1.174
H5 0.000 0.000 -1.966

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38471.08611.08612.5602
B21.38472.16842.16841.1755
H31.08612.16841.83713.2713
H41.08612.16841.83713.2713
H52.56021.17553.27133.2713

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 122.298
B2 C1 H4 122.298 H4 C1 H3 115.405
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability