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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP3=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-64.524056
Energy at 298.15K-64.525246
HF Energy-64.239400
Nuclear repulsion energy23.867662
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/6-311G**
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 3192 3192 9.74      
2 A1 2859 2859 15.44      
3 A1 1516 1516 43.34      
4 A1 1293 1293 4.99      
5 B1 737 737 82.24      
6 B1 627 627 4.95      
7 B2 3269 3269 0.55      
8 B2 926 926 47.29      
9 B2 407 407 1.52      

Unscaled Zero Point Vibrational Energy (zpe) 7413.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7413.0 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/6-311G**
ABC
9.89808 0.95206 0.86852

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

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 -0.790
H3 0.000 0.919 1.173
H4 0.000 -0.919 1.173
H5 0.000 0.000 -1.963

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38401.08621.08622.5570
B21.38402.16732.16731.1729
H31.08622.16731.83843.2676
H41.08622.16731.83843.2676
H52.55701.17293.26763.2676

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 122.191
B2 C1 H4 122.191 H4 C1 H3 115.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability