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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CCSD(T)=FULL/aug-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 CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-64.580766
Energy at 298.15K-64.581916
HF Energy-64.247487
Nuclear repulsion energy23.922379
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 CCSD(T)=FULL/aug-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 3149 3034        
2 A1 2836 2733        
3 A1 1493 1438        
4 A1 1275 1229        
5 B1 723 697        
6 B1 614 592        
7 B2 3197 3081        
8 B2 910 877        
9 B2 382 369        

Unscaled Zero Point Vibrational Energy (zpe) 7289.4 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 7024.8 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 CCSD(T)=FULL/aug-cc-pVTZ
ABC
10.00672 0.95498 0.87178

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.593
B2 0.000 0.000 -0.789
H3 0.000 0.914 1.172
H4 0.000 -0.914 1.172
H5 0.000 0.000 -1.957

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38211.08241.08242.5503
B21.38212.16412.16411.1682
H31.08242.16411.82843.2605
H41.08242.16411.82843.2605
H52.55031.16823.26053.2605

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 122.367
B2 C1 H4 122.367 H4 C1 H3 115.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability