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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-64.493333
Energy at 298.15K-64.494488
HF Energy-64.230066
Nuclear repulsion energy23.565235
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 CCSD(T)=FULL/aug-cc-pVDZ
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 3137 3046        
2 A1 2804 2724        
3 A1 1465 1423        
4 A1 1265 1229        
5 B1 713 692        
6 B1 574 558        
7 B2 3217 3124        
8 B2 912 886        
9 B2 418 406        

Unscaled Zero Point Vibrational Energy (zpe) 7252.6 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 7043.7 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 CCSD(T)=FULL/aug-cc-pVDZ
ABC
9.70205 0.92650 0.84574

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.603
B2 0.000 0.000 -0.801
H3 0.000 0.928 1.188
H4 0.000 -0.928 1.188
H5 0.000 0.000 -1.988

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.40361.09771.09772.5905
B21.40362.19522.19521.1868
H31.09772.19521.85693.3089
H41.09772.19521.85693.3089
H52.59051.18683.30893.3089

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 122.239
B2 C1 H4 122.239 H4 C1 H3 115.523
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability