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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-64.528973
Energy at 298.15K-64.530127
HF Energy-64.251321
Nuclear repulsion energy23.947025
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/aug-cc-pVQZ
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 3017 17.83      
2 A1 2871 2727 19.18      
3 A1 1499 1424 55.21      
4 A1 1276 1212 4.75      
5 B1 724 687 62.62      
6 B1 641 608 13.41      
7 B2 3258 3094 3.13      
8 B2 918 871 39.89      
9 B2 373 354 0.88      

Unscaled Zero Point Vibrational Energy (zpe) 7367.4 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 6996.8 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/aug-cc-pVQZ
ABC
9.95718 0.95841 0.87426

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

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 -0.787
H3 0.000 0.916 1.168
H4 0.000 -0.916 1.168
H5 0.000 0.000 -1.956

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.37971.08231.08232.5489
B21.37972.15942.15941.1693
H31.08232.15941.83303.2562
H41.08232.15941.83303.2562
H52.54891.16933.25623.2562

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 122.132
B2 C1 H4 122.132 H4 C1 H3 115.736
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability