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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-64.609522
Energy at 298.15K 
HF Energy-64.534073
Nuclear repulsion energy23.861352
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 B2PLYP=FULLultrafine/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 3187 3187 9.91      
2 A1 2882 2882 23.23      
3 A1 1518 1518 57.01      
4 A1 1293 1293 3.68      
5 B1 739 739 110.12      
6 B1 616 616 2.02      
7 B2 3260 3260 1.27      
8 B2 928 928 53.67      
9 B2 424 424 3.69      

Unscaled Zero Point Vibrational Energy (zpe) 7423.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7423.3 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 B2PLYP=FULLultrafine/6-31+G**
ABC
9.95274 0.95012 0.86732

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

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 -0.791
H3 0.000 0.917 1.175
H4 0.000 -0.917 1.175
H5 0.000 0.000 -1.962

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38571.08531.08532.5564
B21.38572.16982.16981.1708
H31.08532.16981.83343.2685
H41.08532.16981.83343.2685
H52.55641.17083.26853.2685

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 122.364
B2 C1 H4 122.364 H4 C1 H3 115.272
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability