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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-64.034752
Energy at 298.15K-64.036039
HF Energy-63.866841
Nuclear repulsion energy23.599698
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 MP4=FULL/3-21G
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 3110 3044        
2 A1 2824 2764        
3 A1 1509 1477        
4 A1 1339 1311        
5 B1 798 781        
6 B1 600 587        
7 B2 3175 3108        
8 B2 968 947        
9 B2 505 495        

Unscaled Zero Point Vibrational Energy (zpe) 7413.6 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 7256.4 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 MP4=FULL/3-21G
ABC
9.85949 0.92652 0.84693

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.602
B2 0.000 0.000 -0.801
H3 0.000 0.921 1.191
H4 0.000 -0.921 1.191
H5 0.000 0.000 -1.985

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.40311.09361.09362.5871
B21.40312.19542.19541.1840
H31.09362.19541.84203.3077
H41.09362.19541.84203.3077
H52.58711.18403.30773.3077

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 122.632
B2 C1 H4 122.632 H4 C1 H3 114.737
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability