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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CID/3-21G*

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/3-21G*
 hartrees
Energy at 0K-64.018379
Energy at 298.15K-64.019723
HF Energy-63.867330
Nuclear repulsion energy23.704320
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/3-21G*
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 3160 2940 5.82      
2 A1 2857 2659 16.65      
3 A1 1547 1440 37.02      
4 A1 1367 1272 2.14      
5 B1 840 781 101.02      
6 B1 640 596 0.79      
7 B2 3224 3000 0.00      
8 B2 984 915 62.54      
9 B2 532 495 1.60      

Unscaled Zero Point Vibrational Energy (zpe) 7575.1 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 7048.6 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/3-21G*
ABC
9.91772 0.93552 0.85488

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.599
B2 0.000 0.000 -0.797
H3 0.000 0.918 1.185
H4 0.000 -0.918 1.185
H5 0.000 0.000 -1.978

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39601.08961.08962.5766
B21.39602.18492.18491.1806
H31.08962.18491.83663.2938
H41.08962.18491.83663.2938
H52.57661.18063.29383.2938

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 122.567
B2 C1 H4 122.567 H4 C1 H3 114.866
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability