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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: B2PLYP=FULLultrafine/3-21G

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=FULLultrafine/3-21G
 hartrees
Energy at 0K-64.220588
Energy at 298.15K 
HF Energy-64.171966
Nuclear repulsion energy23.801267
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=FULLultrafine/3-21G
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 3159 3159 11.42      
2 A1 2887 2887 16.77      
3 A1 1532 1532 47.65      
4 A1 1350 1350 4.60      
5 B1 812 812 111.66      
6 B1 696 696 0.00      
7 B2 3220 3220 0.75      
8 B2 979 979 62.78      
9 B2 508 508 4.96      

Unscaled Zero Point Vibrational Energy (zpe) 7571.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7571.2 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=FULLultrafine/3-21G
ABC
9.98040 0.94431 0.86269

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

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 0.915 1.183
H4 0.000 -0.915 1.183
H5 0.000 0.000 -1.968

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38861.08811.08812.5631
B21.38862.17842.17841.1745
H31.08812.17841.83083.2815
H41.08812.17841.83083.2815
H52.56311.17453.28153.2815

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 122.721
B2 C1 H4 122.721 H4 C1 H3 114.558
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability