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)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-64.449396
Energy at 298.15K-64.450510
HF Energy-64.218024
Nuclear repulsion energy23.718931
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)/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 3155 3027        
2 A1 2848 2732        
3 A1 1512 1451        
4 A1 1305 1252        
5 B1 720 691        
6 B1 522 500        
7 B2 3227 3095        
8 B2 919 882        
9 B2 423 406        

Unscaled Zero Point Vibrational Energy (zpe) 7315.7 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 7018.0 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)/6-31G*
ABC
9.86120 0.93844 0.85689

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

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 -0.796
H3 0.000 0.921 1.183
H4 0.000 -0.921 1.183
H5 0.000 0.000 -1.977

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39361.09101.09102.5746
B21.39362.18242.18241.1810
H31.09102.18241.84193.2911
H41.09102.18241.84193.2911
H52.57461.18103.29113.2911

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 122.424
B2 C1 H4 122.424 H4 C1 H3 115.152
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability