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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-64.501852
Energy at 298.15K-64.502998
HF Energy-64.245108
Nuclear repulsion energy23.922155
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/TZVP
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 3195 3044 15.49      
2 A1 2890 2754 17.15      
3 A1 1510 1439 50.64      
4 A1 1286 1226 5.33      
5 B1 715 682 74.80      
6 B1 622 592 25.53      
7 B2 3278 3123 2.56      
8 B2 932 888 53.50      
9 B2 374 357 3.02      

Unscaled Zero Point Vibrational Energy (zpe) 7401.7 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 7051.6 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/TZVP
ABC
9.95064 0.95592 0.87214

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

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 -0.788
H3 0.000 0.917 1.169
H4 0.000 -0.917 1.169
H5 0.000 0.000 -1.958

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38181.08271.08272.5514
B21.38182.16172.16171.1696
H31.08272.16171.83363.2589
H41.08272.16171.83363.2589
H52.55141.16963.25893.2589

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 122.138
B2 C1 H4 122.138 H4 C1 H3 115.724
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability