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: QCISD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-64.477269
Energy at 298.15K-64.478392
HF Energy-64.226859
Nuclear repulsion energy23.532864
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 QCISD(T)/cc-pVDZ
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 3153 3006        
2 A1 2815 2683        
3 A1 1471 1402        
4 A1 1255 1196        
5 B1 710 677        
6 B1 552 526        
7 B2 3238 3086        
8 B2 910 868        
9 B2 406 387        

Unscaled Zero Point Vibrational Energy (zpe) 7254.5 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 6914.2 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 QCISD(T)/cc-pVDZ
ABC
9.63019 0.92488 0.84384

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.604
B2 0.000 0.000 -0.801
H3 0.000 0.932 1.188
H4 0.000 -0.932 1.188
H5 0.000 0.000 -1.991

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.40501.09981.09982.5946
B21.40502.19652.19651.1896
H31.09982.19651.86383.3125
H41.09982.19651.86383.3125
H52.59461.18963.31253.3125

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 122.075
B2 C1 H4 122.075 H4 C1 H3 115.849
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability