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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CCD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-64.531734
Energy at 298.15K-64.532947
HF Energy-64.247426
Nuclear repulsion energy23.891066
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/aug-cc-pVTZ
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 3163 3027 9.26      
2 A1 2840 2718 18.55      
3 A1 1510 1445 47.56      
4 A1 1295 1239 3.04      
5 B1 743 711 73.43      
6 B1 634 607 0.93      
7 B2 3236 3097 0.71      
8 B2 923 883 37.85      
9 B2 423 405 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 7383.3 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 7065.8 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/aug-cc-pVTZ
ABC
9.96007 0.95295 0.86973

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

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 -0.789
H3 0.000 0.916 1.173
H4 0.000 -0.916 1.173
H5 0.000 0.000 -1.962

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38321.08381.08382.5559
B21.38322.16542.16541.1727
H31.08382.16541.83273.2659
H41.08382.16541.83273.2659
H52.55591.17273.26593.2659

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 122.278
B2 C1 H4 122.278 H4 C1 H3 115.445
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability