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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-64.570804
Energy at 298.15K-64.571945
HF Energy-64.246711
Nuclear repulsion energy23.924343
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/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 3162 3025        
2 A1 2823 2702        
3 A1 1495 1431        
4 A1 1286 1231        
5 B1 738 706        
6 B1 582 557        
7 B2 3217 3078        
8 B2 899 860        
9 B2 389 373        

Unscaled Zero Point Vibrational Energy (zpe) 7295.5 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 6981.1 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/cc-pVTZ
ABC
10.02586 0.95432 0.87138

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.594
B2 0.000 0.000 -0.789
H3 0.000 0.913 1.171
H4 0.000 -0.913 1.171
H5 0.000 0.000 -1.958

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38301.08081.08082.5516
B21.38302.16312.16311.1686
H31.08082.16311.82673.2600
H41.08082.16311.82673.2600
H52.55161.16863.26003.2600

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 122.320
B2 C1 H4 122.320 H4 C1 H3 115.361
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability