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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2=FULL/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=FULL/6-31G**
 hartrees
Energy at 0K-64.448442
Energy at 298.15K-64.449604
HF Energy-64.223778
Nuclear repulsion energy23.910669
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=FULL/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3249 3036 12.96      
2 A1 2924 2732 20.87      
3 A1 1540 1439 42.04      
4 A1 1318 1232 1.88      
5 B1 733 685 72.89      
6 B1 600 561 9.49      
7 B2 3336 3117 0.99      
8 B2 937 876 54.19      
9 B2 400 374 2.16      

Unscaled Zero Point Vibrational Energy (zpe) 7518.5 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7025.2 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=FULL/6-31G**
ABC
9.97478 0.95357 0.87036

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.595
B2 0.000 0.000 -0.790
H3 0.000 0.916 1.169
H4 0.000 -0.916 1.169
H5 0.000 0.000 -1.958

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38461.08071.08072.5533
B21.38462.16202.16201.1687
H31.08072.16201.83133.2585
H41.08072.16201.83133.2585
H52.55331.16873.25853.2585

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 122.081
B2 C1 H4 122.081 H4 C1 H3 115.838
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability