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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-64.424675
Energy at 298.15K-64.425898
HF Energy-64.218466
Nuclear repulsion energy23.867745
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 CID/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 3224 2978 5.70      
2 A1 2902 2681 20.96      
3 A1 1566 1447 41.08      
4 A1 1340 1238 1.99      
5 B1 769 711 86.83      
6 B1 606 560 1.10      
7 B2 3296 3044 0.01      
8 B2 942 870 50.57      
9 B2 451 416 1.43      

Unscaled Zero Point Vibrational Energy (zpe) 7548.7 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 6972.8 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 CID/6-31G*
ABC
9.94137 0.95149 0.86838

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

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 -0.789
H3 0.000 0.917 1.175
H4 0.000 -0.917 1.175
H5 0.000 0.000 -1.966

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38341.08571.08572.5596
B21.38342.16782.16781.1762
H31.08572.16781.83443.2717
H41.08572.16781.83443.2717
H52.55961.17623.27173.2717

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 122.346
B2 C1 H4 122.346 H4 C1 H3 115.309
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability