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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-64.466733
Energy at 298.15K-64.467917
HF Energy-64.227205
Nuclear repulsion energy23.610443
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 CCD/cc-pVDZ
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 3181 3044 7.65      
2 A1 2834 2711 18.96      
3 A1 1503 1438 34.34      
4 A1 1274 1219 3.59      
5 B1 737 705 69.28      
6 B1 596 570 0.82      
7 B2 3266 3125 0.77      
8 B2 920 880 39.85      
9 B2 424 406 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 7367.2 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7048.2 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 CCD/cc-pVDZ
ABC
9.66338 0.93198 0.85000

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.601
B2 0.000 0.000 -0.798
H3 0.000 0.930 1.184
H4 0.000 -0.930 1.184
H5 0.000 0.000 -1.986

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39901.09761.09762.5868
B21.39902.18902.18901.1878
H31.09762.18901.86063.3030
H41.09762.18901.86063.3030
H52.58681.18783.30303.3030

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 122.050
B2 C1 H4 122.050 H4 C1 H3 115.899
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability