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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CCSD(T)/aug-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 CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-64.488518
Energy at 298.15K-64.489674
HF Energy-64.229949
Nuclear repulsion energy23.541971
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)/aug-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 3131 3013        
2 A1 2799 2695        
3 A1 1463 1408        
4 A1 1264 1217        
5 B1 712 685        
6 B1 571 550        
7 B2 3211 3091        
8 B2 911 877        
9 B2 421 406        

Unscaled Zero Point Vibrational Energy (zpe) 7242.1 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 6970.5 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)/aug-cc-pVDZ
ABC
9.68128 0.92463 0.84402

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.603
B2 0.000 0.000 -0.802
H3 0.000 0.929 1.189
H4 0.000 -0.929 1.189
H5 0.000 0.000 -1.989

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.40521.09871.09872.5927
B21.40522.19732.19731.1874
H31.09872.19731.85893.3116
H41.09872.19731.85893.3116
H52.59271.18743.31163.3116

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 122.224
B2 C1 H4 122.224 H4 C1 H3 115.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability