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: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-64.438642
Energy at 298.15K-64.439821
HF Energy-64.218281
Nuclear repulsion energy23.796525
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 CCD/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 3186 3015 5.97      
2 A1 2868 2714 18.93      
3 A1 1543 1460 35.00      
4 A1 1323 1253 2.60      
5 B1 750 709 83.29      
6 B1 568 537 0.81      
7 B2 3259 3084 0.00      
8 B2 929 880 46.43      
9 B2 442 418 1.44      

Unscaled Zero Point Vibrational Energy (zpe) 7433.2 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 7035.5 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 CCD/6-31G*
ABC
9.88729 0.94568 0.86313

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

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 0.920 1.178
H4 0.000 -0.920 1.178
H5 0.000 0.000 -1.971

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38771.08881.08882.5671
B21.38772.17452.17451.1795
H31.08882.17451.83943.2814
H41.08882.17451.83943.2814
H52.56711.17953.28143.2814

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 122.358
B2 C1 H4 122.358 H4 C1 H3 115.283
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability