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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: B2PLYP=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 B2PLYP=FULL/TZVP
 hartrees
Energy at 0K-64.635562
Energy at 298.15K-64.636763
HF Energy-64.550846
Nuclear repulsion energy23.950316
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/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 3166 3021 12.40      
2 A1 2865 2734 17.70      
3 A1 1513 1444 54.31      
4 A1 1287 1228 6.51      
5 B1 733 700 94.95      
6 B1 641 611 5.65      
7 B2 3235 3086 1.78      
8 B2 929 886 52.82      
9 B2 413 394 2.62      

Unscaled Zero Point Vibrational Energy (zpe) 7390.4 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 7051.9 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/TZVP
ABC
9.99470 0.95864 0.87474

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

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 -0.787
H3 0.000 0.915 1.172
H4 0.000 -0.915 1.172
H5 0.000 0.000 -1.956

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.37821.08351.08352.5474
B21.37822.16202.16201.1691
H31.08352.16201.82953.2591
H41.08352.16201.82953.2591
H52.54741.16913.25913.2591

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 122.411
B2 C1 H4 122.411 H4 C1 H3 115.178
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability