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)=FULL/6-31+G**

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)=FULL/6-31+G**
 hartrees
Energy at 0K-64.490293
Energy at 298.15K-64.491419
HF Energy-64.229180
Nuclear repulsion energy23.775118
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)=FULL/6-31+G**
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 3193 3193        
2 A1 2877 2877        
3 A1 1506 1506        
4 A1 1299 1299        
5 B1 722 722        
6 B1 520 520        
7 B2 3274 3274        
8 B2 925 925        
9 B2 425 425        

Unscaled Zero Point Vibrational Energy (zpe) 7370.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7370.8 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)=FULL/6-31+G**
ABC
9.94910 0.94059 0.85934

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.599
B2 0.000 0.000 -0.796
H3 0.000 0.917 1.178
H4 0.000 -0.917 1.178
H5 0.000 0.000 -1.967

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39471.08471.08472.5659
B21.39472.17692.17691.1711
H31.08472.17691.83373.2764
H41.08472.17691.83373.2764
H52.56591.17113.27643.2764

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 122.303
B2 C1 H4 122.303 H4 C1 H3 115.394
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability