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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-64.493577
Energy at 298.15K-64.494729
HF Energy-64.230053
Nuclear repulsion energy23.562520
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 QCISD(T)=FULL/aug-cc-pVDZ
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 3136 3042        
2 A1 2804 2720        
3 A1 1464 1420        
4 A1 1264 1226        
5 B1 711 690        
6 B1 573 556        
7 B2 3216 3120        
8 B2 912 884        
9 B2 417 404        

Unscaled Zero Point Vibrational Energy (zpe) 7248.2 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 7031.5 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 QCISD(T)=FULL/aug-cc-pVDZ
ABC
9.70484 0.92619 0.84550

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.603
B2 0.000 0.000 -0.801
H3 0.000 0.928 1.189
H4 0.000 -0.928 1.189
H5 0.000 0.000 -1.988

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.40391.09771.09772.5907
B21.40392.19562.19561.1869
H31.09772.19561.85663.3095
H41.09772.19561.85663.3095
H52.59071.18693.30953.3095

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 122.256
B2 C1 H4 122.256 H4 C1 H3 115.489
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability