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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CISD/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 CISD/3-21G
 hartrees
Energy at 0K-64.020156
Energy at 298.15K-64.021495
HF Energy-63.867268
Nuclear repulsion energy23.687952
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 CISD/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 3152 2967 5.70      
2 A1 2851 2684 17.75      
3 A1 1540 1450 40.17      
4 A1 1362 1282 1.77      
5 B1 831 783 101.64      
6 B1 634 597 0.43      
7 B2 3215 3026 0.00      
8 B2 981 924 62.09      
9 B2 528 497 1.72      

Unscaled Zero Point Vibrational Energy (zpe) 7547.5 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 7104.5 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 CISD/3-21G
ABC
9.91568 0.93392 0.85353

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 -0.798
H3 0.000 0.918 1.186
H4 0.000 -0.918 1.186
H5 0.000 0.000 -1.979

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39731.09001.09002.5782
B21.39732.18672.18671.1809
H31.09002.18671.83683.2959
H41.09002.18671.83683.2959
H52.57821.18093.29593.2959

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 122.592
B2 C1 H4 122.592 H4 C1 H3 114.816
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability