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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: QCISD(TQ)=FULL/6-31+G**

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(TQ)=FULL/6-31+G**
 hartrees
Energy at 0K-64.490536
Energy at 298.15K-64.491663
HF Energy-64.229188
Nuclear repulsion energy23.777992
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(TQ)=FULL/6-31+G**
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 3196 3196        
2 A1 2878 2878        
3 A1 1507 1507        
4 A1 1301 1301        
5 B1 723 723        
6 B1 516 516        
7 B2 3276 3276        
8 B2 927 927        
9 B2 429 429        

Unscaled Zero Point Vibrational Energy (zpe) 7376.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7376.0 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 QCISD(TQ)=FULL/6-31+G**
ABC
9.94917 0.94081 0.85953

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.599
B2 0.000 0.000 -0.796
H3 0.000 0.917 1.178
H4 0.000 -0.917 1.178
H5 0.000 0.000 -1.967

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39471.08451.08452.5656
B21.39472.17642.17641.1710
H31.08452.17641.83373.2758
H41.08452.17641.83373.2758
H52.56561.17103.27583.2758

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 122.284
B2 C1 H4 122.284 H4 C1 H3 115.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability