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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-64.469144
Energy at 298.15K-64.470288
HF Energy-64.245063
Nuclear repulsion energy23.896926
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 MP2/TZVP
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 3196 3030 15.06      
2 A1 2889 2738 17.50      
3 A1 1508 1429 50.09      
4 A1 1286 1219 5.01      
5 B1 713 676 75.23      
6 B1 616 584 24.69      
7 B2 3278 3108 2.40      
8 B2 930 881 53.25      
9 B2 377 357 2.80      

Unscaled Zero Point Vibrational Energy (zpe) 7396.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 7010.7 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 MP2/TZVP
ABC
9.92763 0.95379 0.87019

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

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 -0.789
H3 0.000 0.918 1.170
H4 0.000 -0.918 1.170
H5 0.000 0.000 -1.960

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38361.08341.08342.5546
B21.38362.16342.16341.1710
H31.08342.16341.83573.2619
H41.08342.16341.83573.2619
H52.55461.17103.26193.2619

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 122.089
B2 C1 H4 122.089 H4 C1 H3 115.822
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability