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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-64.338968
Energy at 298.15K-64.340222
HF Energy-64.199309
Nuclear repulsion energy23.656040
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 MP2/6-31G
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 3177 3039 8.63      
2 A1 2860 2736 27.59      
3 A1 1516 1450 44.43      
4 A1 1347 1288 0.44      
5 B1 807 772 114.05      
6 B1 581 556 0.13      
7 B2 3254 3114 0.02      
8 B2 957 916 58.68      
9 B2 479 458 2.22      

Unscaled Zero Point Vibrational Energy (zpe) 7488.8 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 7165.3 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 MP2/6-31G
ABC
9.88064 0.93114 0.85095

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.601
B2 0.000 0.000 -0.800
H3 0.000 0.920 1.187
H4 0.000 -0.920 1.187
H5 0.000 0.000 -1.979

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.40051.09111.09112.5793
B21.40052.18982.18981.1788
H31.09112.18981.84003.2969
H41.09112.18981.84003.2969
H52.57931.17883.29693.2969

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 122.523
B2 C1 H4 122.523 H4 C1 H3 114.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability