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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: wB97X-D/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/cc-pVTZ
 hartrees
Energy at 0K-64.682680
Energy at 298.15K-64.683890
HF Energy-64.682680
Nuclear repulsion energy23.983826
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 wB97X-D/cc-pVTZ
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 3158 3019 12.36      
2 A1 2830 2705 20.51      
3 A1 1523 1456 58.88      
4 A1 1279 1223 7.30      
5 B1 748 715 87.62      
6 B1 663 633 0.08      
7 B2 3229 3087 1.77      
8 B2 898 859 43.82      
9 B2 410 392 1.17      

Unscaled Zero Point Vibrational Energy (zpe) 7368.9 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 7044.6 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 wB97X-D/cc-pVTZ
ABC
9.98031 0.96293 0.87820

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.590
B2 0.000 0.000 -0.784
H3 0.000 0.915 1.170
H4 0.000 -0.915 1.170
H5 0.000 0.000 -1.957

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.37371.08371.08372.5469
B21.37372.15762.15761.1731
H31.08372.15761.83083.2582
H41.08372.15761.83083.2582
H52.54691.17313.25823.2582

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 122.362
B2 C1 H4 122.362 H4 C1 H3 115.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability