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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-64.602478
Energy at 298.15K-64.603663
HF Energy-64.527633
Nuclear repulsion energy23.902222
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 3197 3197 9.70      
2 A1 2887 2887 20.52      
3 A1 1532 1532 45.79      
4 A1 1302 1302 3.33      
5 B1 735 735 72.23      
6 B1 616 616 7.56      
7 B2 3270 3270 0.45      
8 B2 930 930 50.26      
9 B2 417 417 2.55      

Unscaled Zero Point Vibrational Energy (zpe) 7442.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7442.6 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
9.96774 0.95403 0.87069

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 0.593
B2 0.000 0.000 -0.789
H3 0.000 0.916 1.173
H4 0.000 -0.916 1.173
H5 0.000 0.000 -1.960

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38231.08411.08412.5530
B21.38232.16552.16551.1707
H31.08412.16551.83203.2641
H41.08412.16551.83203.2641
H52.55301.17073.26413.2641

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 122.338
B2 C1 H4 122.338 H4 C1 H3 115.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability