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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-64.498490
Energy at 298.15K-64.499622
HF Energy-64.239070
Nuclear repulsion energy23.760121
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 MP4/6-311G**
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 3146 3051        
2 A1 2837 2751        
3 A1 1482 1437        
4 A1 1272 1233        
5 B1 714 692        
6 B1 586 568        
7 B2 3224 3126        
8 B2 914 886        
9 B2 388 377        

Unscaled Zero Point Vibrational Energy (zpe) 7280.9 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 7060.3 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 MP4/6-311G**
ABC
9.83085 0.94263 0.86015

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.598
B2 0.000 0.000 -0.794
H3 0.000 0.922 1.178
H4 0.000 -0.922 1.178
H5 0.000 0.000 -1.970

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39181.08981.08982.5672
B21.39182.17742.17741.1754
H31.08982.17741.84473.2801
H41.08982.17741.84473.2801
H52.56721.17543.28013.2801

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 122.187
B2 C1 H4 122.187 H4 C1 H3 115.626
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability