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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-63.510539
Energy at 298.15K-63.511760
HF Energy-63.408582
Nuclear repulsion energy23.988781
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=FULL/STO-3G
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 3450 3066 44.20      
2 A1 3237 2877 6.21      
3 A1 1675 1489 25.89      
4 A1 1451 1290 0.18      
5 B1 870 773 23.50      
6 B1 713 634 10.09      
7 B2 3575 3178 10.39      
8 B2 1009 897 89.25      
9 B2 465 413 1.30      

Unscaled Zero Point Vibrational Energy (zpe) 8222.7 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7309.2 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=FULL/STO-3G
ABC
9.78596 0.96963 0.88221

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.585
B2 0.000 0.000 -0.783
H3 0.000 0.924 1.175
H4 0.000 -0.924 1.175
H5 0.000 0.000 -1.944

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.36761.09681.09682.5283
B21.36762.16512.16511.1606
H31.09682.16511.84893.2526
H41.09682.16511.84893.2526
H52.52831.16063.25263.2526

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 122.555
B2 C1 H4 122.555 H4 C1 H3 114.889
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability