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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-64.006119
Energy at 298.15K-64.007450
HF Energy-63.867318
Nuclear repulsion energy23.697519
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 MP2/3-21G*
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 3168 3013 12.77      
2 A1 2881 2741 18.81      
3 A1 1530 1455 42.81      
4 A1 1362 1296 1.39      
5 B1 819 779 109.15      
6 B1 658 626 0.02      
7 B2 3237 3079 0.71      
8 B2 984 936 65.97      
9 B2 510 485 3.19      

Unscaled Zero Point Vibrational Energy (zpe) 7574.4 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7205.5 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 MP2/3-21G*
ABC
9.90522 0.93471 0.85411

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.600
B2 0.000 0.000 -0.798
H3 0.000 0.919 1.185
H4 0.000 -0.919 1.185
H5 0.000 0.000 -1.976

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39761.08941.08942.5759
B21.39762.18532.18531.1783
H31.08942.18531.83783.2919
H41.08942.18531.83783.2919
H52.57591.17833.29193.2919

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 122.488
B2 C1 H4 122.488 H4 C1 H3 115.023
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability