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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CCSD(T)/cc-pVQZ

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)/cc-pVQZ
 hartrees
Energy at 0K-64.560335
Energy at 298.15K-64.561487
HF Energy-64.250978
Nuclear repulsion energy23.880119
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)/cc-pVQZ
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 3142 3047        
2 A1 2832 2746        
3 A1 1486 1441        
4 A1 1273 1235        
5 B1 722 700        
6 B1 605 587        
7 B2 3217 3119        
8 B2 911 884        
9 B2 393 382        

Unscaled Zero Point Vibrational Energy (zpe) 7290.9 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 7070.0 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 CCSD(T)/cc-pVQZ
ABC
9.95253 0.95200 0.86889

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.594
B2 0.000 0.000 -0.790
H3 0.000 0.917 1.174
H4 0.000 -0.917 1.174
H5 0.000 0.000 -1.962

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38401.08451.08452.5562
B21.38402.16702.16701.1723
H31.08452.16701.83343.2670
H41.08452.16701.83343.2670
H52.55621.17233.26703.2670

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 122.302
B2 C1 H4 122.302 H4 C1 H3 115.397
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability