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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-64.466577
Energy at 298.15K-64.467752
HF Energy-64.229346
Nuclear repulsion energy23.851441
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 MP3/6-31+G**
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 3240 3015 6.30      
2 A1 2908 2706 22.37      
3 A1 1538 1431 47.08      
4 A1 1321 1229 1.44      
5 B1 743 692 105.57      
6 B1 559 520 0.27      
7 B2 3320 3089 0.30      
8 B2 934 869 53.87      
9 B2 436 406 1.50      

Unscaled Zero Point Vibrational Energy (zpe) 7499.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 6977.8 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 MP3/6-31+G**
ABC
9.98757 0.94738 0.86530

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.596
B2 0.000 0.000 -0.793
H3 0.000 0.915 1.174
H4 0.000 -0.915 1.174
H5 0.000 0.000 -1.962

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38931.08211.08212.5586
B21.38932.16932.16931.1693
H31.08212.16931.83023.2670
H41.08212.16931.83023.2670
H52.55861.16933.26703.2670

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 122.259
B2 C1 H4 122.259 H4 C1 H3 115.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability