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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: QCISD(T)/aug-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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-64.546506
Energy at 298.15K-64.547657
HF Energy-64.247220
Nuclear repulsion energy23.816631
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 QCISD(T)/aug-cc-pVTZ
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 3134 3030        
2 A1 2822 2729        
3 A1 1477 1428        
4 A1 1271 1229        
5 B1 714 690        
6 B1 595 575        
7 B2 3206 3100        
8 B2 911 881        
9 B2 399 386        

Unscaled Zero Point Vibrational Energy (zpe) 7264.7 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 7023.6 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 QCISD(T)/aug-cc-pVTZ
ABC
9.92584 0.94619 0.86384

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.596
B2 0.000 0.000 -0.793
H3 0.000 0.918 1.177
H4 0.000 -0.918 1.177
H5 0.000 0.000 -1.967

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38871.08621.08622.5630
B21.38872.17282.17281.1743
H31.08622.17281.83593.2750
H41.08622.17281.83593.2750
H52.56301.17433.27503.2750

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 122.320
B2 C1 H4 122.320 H4 C1 H3 115.360
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability