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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-64.351578
Energy at 298.15K-64.352847
HF Energy-64.199349
Nuclear repulsion energy23.669597
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 3174 2968 3.30      
2 A1 2837 2653 24.85      
3 A1 1536 1437 38.99      
4 A1 1354 1266 0.86      
5 B1 831 777 105.26      
6 B1 564 527 1.46      
7 B2 3245 3034 0.92      
8 B2 959 896 55.63      
9 B2 502 469 0.92      

Unscaled Zero Point Vibrational Energy (zpe) 7499.7 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 7013.8 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
9.90091 0.93244 0.85219

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 0.600
B2 0.000 0.000 -0.799
H3 0.000 0.919 1.188
H4 0.000 -0.919 1.188
H5 0.000 0.000 -1.980

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39851.09101.09102.5797
B21.39852.18872.18871.1811
H31.09102.18871.83823.2981
H41.09102.18871.83823.2981
H52.57971.18113.29813.2981

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 122.601
B2 C1 H4 122.601 H4 C1 H3 114.797
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability