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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CCSD=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-64.450762
Energy at 298.15K-64.451932
HF Energy-64.218279
Nuclear repulsion energy23.795946
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=FULL/6-31G*
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 3178 3019 5.35      
2 A1 2863 2719 20.47      
3 A1 1536 1459 38.51      
4 A1 1319 1253 2.62      
5 B1 744 706 82.89      
6 B1 564 535 1.11      
7 B2 3250 3087 0.00      
8 B2 928 881 45.63      
9 B2 438 416 1.68      

Unscaled Zero Point Vibrational Energy (zpe) 7409.8 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 7037.9 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=FULL/6-31G*
ABC
9.89312 0.94557 0.86308

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

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 0.919 1.179
H4 0.000 -0.919 1.179
H5 0.000 0.000 -1.971

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38761.08891.08892.5670
B21.38762.17492.17491.1793
H31.08892.17491.83893.2818
H41.08892.17491.83893.2818
H52.56701.17933.28183.2818

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 122.395
B2 C1 H4 122.395 H4 C1 H3 115.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability