return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: B2PLYP=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-64.591808
Energy at 298.15K-64.592999
HF Energy-64.522517
Nuclear repulsion energy23.869423
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/6-31G*
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 3189 3025 8.81      
2 A1 2892 2742 22.18      
3 A1 1536 1456 47.07      
4 A1 1311 1243 2.98      
5 B1 738 700 77.42      
6 B1 618 586 8.50      
7 B2 3257 3089 0.30      
8 B2 934 886 50.55      
9 B2 426 404 2.93      

Unscaled Zero Point Vibrational Energy (zpe) 7449.9 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 7065.5 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/6-31G*
ABC
9.94435 0.95175 0.86862

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

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 -0.790
H3 0.000 0.917 1.176
H4 0.000 -0.917 1.176
H5 0.000 0.000 -1.964

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38311.08651.08652.5572
B21.38312.16912.16911.1740
H31.08652.16911.83413.2709
H41.08652.16911.83413.2709
H52.55721.17403.27093.2709

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 122.427
B2 C1 H4 122.427 H4 C1 H3 115.147
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability