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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: B2PLYP=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-64.631222
Energy at 298.15K-64.632419
HF Energy-64.545308
Nuclear repulsion energy23.935959
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/6-311G**
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 3157 3157 12.54      
2 A1 2856 2856 17.22      
3 A1 1510 1510 51.93      
4 A1 1282 1282 7.31      
5 B1 732 732 85.69      
6 B1 641 641 5.93      
7 B2 3227 3227 1.21      
8 B2 926 926 47.77      
9 B2 410 410 2.44      

Unscaled Zero Point Vibrational Energy (zpe) 7370.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7370.4 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/6-311G**
ABC
9.93661 0.95856 0.87423

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.591
B2 0.000 0.000 -0.787
H3 0.000 0.917 1.172
H4 0.000 -0.917 1.172
H5 0.000 0.000 -1.956

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.37841.08551.08552.5478
B21.37842.16282.16281.1694
H31.08552.16281.83493.2598
H41.08552.16281.83493.2598
H52.54781.16943.25983.2598

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 122.310
B2 C1 H4 122.310 H4 C1 H3 115.381
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability