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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-64.473071
Energy at 298.15K-64.474222
HF Energy-64.228214
Nuclear repulsion energy23.906777
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(2df,p)
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 3216 3038 20.79      
2 A1 2904 2743 12.10      
3 A1 1508 1424 43.93      
4 A1 1285 1214 5.22      
5 B1 740 698 53.35      
6 B1 642 606 18.73      
7 B2 3298 3115 4.53      
8 B2 932 881 45.90      
9 B2 363 343 2.57      

Unscaled Zero Point Vibrational Energy (zpe) 7444.1 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7031.0 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(2df,p)
ABC
9.96438 0.95445 0.87102

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.593
B2 0.000 0.000 -0.789
H3 0.000 0.916 1.172
H4 0.000 -0.916 1.172
H5 0.000 0.000 -1.959

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38221.08381.08382.5527
B21.38222.16472.16471.1705
H31.08382.16471.83233.2630
H41.08382.16471.83233.2630
H52.55271.17053.26303.2630

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 122.294
B2 C1 H4 122.294 H4 C1 H3 115.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability