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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-64.619963
Energy at 298.15K-64.621165
HF Energy-64.539106
Nuclear repulsion energy23.921775
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 B2PLYP=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 3157 3157 9.06      
2 A1 2845 2845 19.98      
3 A1 1516 1516 55.06      
4 A1 1297 1297 5.64      
5 B1 730 730 93.21      
6 B1 631 631 9.05      
7 B2 3225 3225 0.34      
8 B2 934 934 49.44      
9 B2 426 426 3.05      

Unscaled Zero Point Vibrational Energy (zpe) 7380.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7380.1 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 B2PLYP=FULL/6-311G*
ABC
9.96383 0.95684 0.87301

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.591
B2 0.000 0.000 -0.788
H3 0.000 0.916 1.174
H4 0.000 -0.916 1.174
H5 0.000 0.000 -1.959

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.37891.08581.08582.5504
B21.37892.16512.16511.1715
H31.08582.16511.83233.2644
H41.08582.16511.83233.2644
H52.55041.17153.26443.2644

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 122.460
B2 C1 H4 122.460 H4 C1 H3 115.080
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability