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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP3=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/TZVP
 hartrees
Energy at 0K-64.525116
Energy at 298.15K-64.526302
HF Energy-64.245122
Nuclear repulsion energy23.928449
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 MP3=FULL/TZVP
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 3202 2990 8.59      
2 A1 2886 2695 15.95      
3 A1 1524 1423 45.59      
4 A1 1301 1215 4.36      
5 B1 728 679 87.50      
6 B1 620 578 7.54      
7 B2 3278 3061 0.65      
8 B2 936 874 51.34      
9 B2 409 381 1.73      

Unscaled Zero Point Vibrational Energy (zpe) 7441.4 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 6948.1 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 MP3=FULL/TZVP
ABC
9.98788 0.95585 0.87237

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.593
B2 0.000 0.000 -0.788
H3 0.000 0.915 1.171
H4 0.000 -0.915 1.171
H5 0.000 0.000 -1.958

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38151.08201.08202.5510
B21.38152.16212.16211.1695
H31.08202.16211.83013.2595
H41.08202.16211.83013.2595
H52.55101.16953.25953.2595

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 122.254
B2 C1 H4 122.254 H4 C1 H3 115.491
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability