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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CCSD(T)/aug-cc-pVTZ

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)/aug-cc-pVTZ
 hartrees
Energy at 0K-64.546243
Energy at 298.15K-64.547397
HF Energy-64.247231
Nuclear repulsion energy23.820020
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)/aug-cc-pVTZ
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 3134 3040        
2 A1 2823 2738        
3 A1 1479 1434        
4 A1 1273 1234        
5 B1 715 694        
6 B1 596 578        
7 B2 3207 3111        
8 B2 912 884        
9 B2 400 388        

Unscaled Zero Point Vibrational Energy (zpe) 7269.3 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 7050.5 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 CCSD(T)/aug-cc-pVTZ
ABC
9.92327 0.94657 0.86414

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVTZ

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 -1.967

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38841.08611.08612.5626
B21.38842.17232.17231.1742
H31.08612.17231.83613.2744
H41.08612.17231.83613.2744
H52.56261.17423.27443.2744

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 122.303
B2 C1 H4 122.303 H4 C1 H3 115.394
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability