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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: B2PLYP=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-63.750575
Energy at 298.15K-63.751817
HF Energy-63.715113
Nuclear repulsion energy24.070660
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 B2PLYP=FULL/STO-3G
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 3422 3422 52.78      
2 A1 3209 3209 8.60      
3 A1 1683 1683 40.75      
4 A1 1449 1449 0.81      
5 B1 862 862 31.49      
6 B1 721 721 9.03      
7 B2 3539 3539 12.01      
8 B2 1000 1000 89.41      
9 B2 492 492 1.27      

Unscaled Zero Point Vibrational Energy (zpe) 8188.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8188.4 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 B2PLYP=FULL/STO-3G
ABC
9.90257 0.97614 0.88855

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.581
B2 0.000 0.000 -0.780
H3 0.000 0.919 1.176
H4 0.000 -0.919 1.176
H5 0.000 0.000 -1.939

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.36101.09461.09462.5201
B21.36102.16092.16091.1591
H31.09462.16091.83803.2476
H41.09462.16091.83803.2476
H52.52011.15913.24763.2476

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 122.907
B2 C1 H4 122.907 H4 C1 H3 114.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability