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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-64.539536
Energy at 298.15K-64.540675
HF Energy-64.244902
Nuclear repulsion energy23.829324
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 CCSD(T)=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 3155 3016        
2 A1 2853 2727        
3 A1 1491 1425        
4 A1 1281 1224        
5 B1 706 675        
6 B1 578 552        
7 B2 3231 3089        
8 B2 925 885        
9 B2 400 382        

Unscaled Zero Point Vibrational Energy (zpe) 7309.2 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 6987.6 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 CCSD(T)=FULL/TZVP
ABC
9.93011 0.94715 0.86468

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

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 -0.792
H3 0.000 0.918 1.176
H4 0.000 -0.918 1.176
H5 0.000 0.000 -1.965

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38841.08551.08552.5606
B21.38842.17162.17161.1721
H31.08552.17161.83553.2717
H41.08552.17161.83553.2717
H52.56061.17213.27173.2717

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 122.283
B2 C1 H4 122.283 H4 C1 H3 115.434
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability