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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CCSD/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/6-31G*
 hartrees
Energy at 0K-64.441410
Energy at 298.15K-64.442575
HF Energy-64.218220
Nuclear repulsion energy23.773966
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/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 3177 3000 5.14      
2 A1 2861 2702 20.50      
3 A1 1534 1448 38.03      
4 A1 1319 1246 2.40      
5 B1 742 701 82.52      
6 B1 554 524 1.11      
7 B2 3249 3068 0.01      
8 B2 927 875 45.34      
9 B2 440 416 1.50      

Unscaled Zero Point Vibrational Energy (zpe) 7401.2 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 6989.0 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/6-31G*
ABC
9.88617 0.94338 0.86120

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 -0.793
H3 0.000 0.920 1.180
H4 0.000 -0.920 1.180
H5 0.000 0.000 -1.973

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38961.08921.08922.5693
B21.38962.17692.17691.1798
H31.08922.17691.83953.2842
H41.08922.17691.83953.2842
H52.56931.17983.28423.2842

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 122.388
B2 C1 H4 122.388 H4 C1 H3 115.225
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability