return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP4/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-64.541000
Energy at 298.15K-64.542148
HF Energy-64.246498
Nuclear repulsion energy23.838553
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/cc-pVTZ
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 3049        
2 A1 2834 2746        
3 A1 1483 1437        
4 A1 1275 1236        
5 B1 723 701        
6 B1 596 578        
7 B2 3219 3120        
8 B2 912 883        
9 B2 392 380        

Unscaled Zero Point Vibrational Energy (zpe) 7289.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 7064.5 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/cc-pVTZ
ABC
9.92417 0.94821 0.86551

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.596
B2 0.000 0.000 -0.792
H3 0.000 0.918 1.175
H4 0.000 -0.918 1.175
H5 0.000 0.000 -1.965

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38751.08521.08522.5604
B21.38752.17012.17011.1729
H31.08522.17011.83603.2707
H41.08522.17011.83603.2707
H52.56041.17293.27073.2707

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 122.232
B2 C1 H4 122.232 H4 C1 H3 115.536
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability