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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CCSD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-64.530082
Energy at 298.15K-64.531280
HF Energy-64.246638
Nuclear repulsion energy23.890109
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/cc-pVTZ
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 3165 2979 8.99      
2 A1 2837 2670 18.25      
3 A1 1507 1418 43.30      
4 A1 1295 1219 4.00      
5 B1 747 703 76.90      
6 B1 616 580 0.63      
7 B2 3237 3047 0.80      
8 B2 919 865 40.47      
9 B2 418 394 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 7370.2 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 6936.8 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 CCSD/cc-pVTZ
ABC
9.96916 0.95245 0.86939

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

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 0.916 1.172
H4 0.000 -0.916 1.172
H5 0.000 0.000 -1.962

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38391.08321.08322.5561
B21.38392.16542.16541.1722
H31.08322.16541.83193.2654
H41.08322.16541.83193.2654
H52.55611.17223.26543.2654

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 122.263
B2 C1 H4 122.263 H4 C1 H3 115.474
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability