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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-64.558324
Energy at 298.15K-64.559609
HF Energy-64.509400
Nuclear repulsion energy23.794509
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/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 3177 8.11      
2 A1 2873 2873 24.73      
3 A1 1523 1523 51.00      
4 A1 1337 1337 2.51      
5 B1 799 799 115.42      
6 B1 639 639 0.09      
7 B2 3248 3248 0.00      
8 B2 949 949 57.34      
9 B2 483 483 3.52      

Unscaled Zero Point Vibrational Energy (zpe) 7513.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7513.7 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/6-31G
ABC
9.97162 0.94357 0.86200

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.595
B2 0.000 0.000 -0.794
H3 0.000 0.916 1.183
H4 0.000 -0.916 1.183
H5 0.000 0.000 -1.968

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38971.08791.08792.5631
B21.38972.17882.17881.1734
H31.08792.17881.83163.2808
H41.08792.17881.83163.2808
H52.56311.17343.28083.2808

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 122.670
B2 C1 H4 122.670 H4 C1 H3 114.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability