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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CCSD/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 CCSD/cc-pVQZ
 hartrees
Energy at 0K-64.547390
Energy at 298.15K-64.548597
HF Energy-64.251102
Nuclear repulsion energy23.933568
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/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 3165 3008 9.15      
2 A1 2842 2701 17.39      
3 A1 1511 1436 45.97      
4 A1 1292 1228 4.35      
5 B1 746 709 75.57      
6 B1 635 603 0.92      
7 B2 3239 3079 0.99      
8 B2 921 875 39.06      
9 B2 419 398 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 7384.3 cm-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 7018.8 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 CCSD/cc-pVQZ
ABC
9.98344 0.95676 0.87309

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 -0.788
H3 0.000 0.915 1.171
H4 0.000 -0.915 1.171
H5 0.000 0.000 -1.959

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38021.08251.08252.5515
B21.38022.16152.16151.1713
H31.08252.16151.83053.2606
H41.08252.16151.83053.2606
H52.55151.17133.26063.2606

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 122.273
B2 C1 H4 122.273 H4 C1 H3 115.455
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability