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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2=FULL/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=FULL/6-31G
 hartrees
Energy at 0K-64.341487
Energy at 298.15K-64.342740
HF Energy-64.199329
Nuclear repulsion energy23.660489
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/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 3019 8.72      
2 A1 2861 2718 27.47      
3 A1 1516 1440 44.51      
4 A1 1347 1279 0.46      
5 B1 807 767 114.11      
6 B1 581 552 0.14      
7 B2 3255 3092 0.01      
8 B2 957 910 58.69      
9 B2 478 455 2.25      

Unscaled Zero Point Vibrational Energy (zpe) 7489.3 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 7115.5 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/6-31G
ABC
9.88322 0.93154 0.85130

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

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 -0.800
H3 0.000 0.920 1.187
H4 0.000 -0.920 1.187
H5 0.000 0.000 -1.978

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.40021.09101.09102.5788
B21.40022.18942.18941.1786
H31.09102.18941.83983.2963
H41.09102.18941.83983.2963
H52.57881.17863.29633.2963

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 114.954
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability