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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-64.438512
Energy at 298.15K-64.439667
HF Energy-64.223728
Nuclear repulsion energy23.880200
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 MP2/6-31G**
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 3246 3040 12.57      
2 A1 2919 2733 20.98      
3 A1 1537 1439 41.44      
4 A1 1318 1234 1.74      
5 B1 731 685 73.11      
6 B1 590 552 8.77      
7 B2 3332 3121 0.88      
8 B2 933 874 53.88      
9 B2 402 376 1.91      

Unscaled Zero Point Vibrational Energy (zpe) 7503.3 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 7026.8 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 MP2/6-31G**
ABC
9.95718 0.95085 0.86797

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.596
B2 0.000 0.000 -0.791
H3 0.000 0.916 1.170
H4 0.000 -0.916 1.170
H5 0.000 0.000 -1.961

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38681.08171.08172.5563
B21.38682.16492.16491.1696
H31.08172.16491.83303.2623
H41.08172.16491.83303.2623
H52.55631.16963.26233.2623

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 122.083
B2 C1 H4 122.083 H4 C1 H3 115.833
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability