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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2=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 MP2=FULL/3-21G*
 hartrees
Energy at 0K-64.008947
Energy at 298.15K-64.010278
HF Energy-63.867336
Nuclear repulsion energy23.702145
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/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 3004 12.88      
2 A1 2882 2732 18.71      
3 A1 1530 1451 42.88      
4 A1 1362 1292 1.44      
5 B1 819 777 109.26      
6 B1 657 623 0.02      
7 B2 3237 3069 0.73      
8 B2 984 933 65.98      
9 B2 510 483 3.23      

Unscaled Zero Point Vibrational Energy (zpe) 7575.4 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 7181.5 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=FULL/3-21G*
ABC
9.90818 0.93511 0.85446

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.599
B2 0.000 0.000 -0.798
H3 0.000 0.919 1.184
H4 0.000 -0.919 1.184
H5 0.000 0.000 -1.976

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39731.08921.08922.5754
B21.39732.18492.18491.1781
H31.08922.18491.83753.2913
H41.08922.18491.83753.2913
H52.57541.17813.29133.2913

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