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All results from a given calculation for CH2BH (methyleneborane)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-64.445569
Energy at 298.15K-64.446727
HF Energy-64.229315
Nuclear repulsion energy23.834078
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 MP2/6-31+G**
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 3231 3039 11.73      
2 A1 2912 2739 23.80      
3 A1 1522 1431 52.97      
4 A1 1307 1230 1.74      
5 B1 727 684 108.14      
6 B1 583 548 3.95      
7 B2 3317 3120 1.74      
8 B2 932 876 56.55      
9 B2 409 385 2.90      

Unscaled Zero Point Vibrational Energy (zpe) 7469.7 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 7026.0 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 MP2/6-31+G**
ABC
9.93804 0.94658 0.86426

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.597
B2 0.000 0.000 -0.793
H3 0.000 0.917 1.173
H4 0.000 -0.917 1.173
H5 0.000 0.000 -1.963

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39031.08321.08322.5601
B21.39032.16982.16981.1698
H31.08322.16981.83473.2676
H41.08322.16981.83473.2676
H52.56011.16983.26763.2676

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 122.125
B2 C1 H4 122.125 H4 C1 H3 115.750
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability