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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD(T)/aug-cc-pVQZ

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-pVQZ
 hartrees
Energy at 0K-81.916818
Energy at 298.15K-81.921085
HF Energy-81.533276
Nuclear repulsion energy32.255539
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-pVQZ
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 3605 3466        
2 A1 2586 2486        
3 A1 1652 1588        
4 A1 1362 1309        
5 A1 1159 1115        
6 A2 860 827        
7 B1 1016 977        
8 B1 616 592        
9 B2 3705 3562        
10 B2 2666 2563        
11 B2 1141 1097        
12 B2 738 710        

Unscaled Zero Point Vibrational Energy (zpe) 10553.4 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 10146.1 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 CCSD(T)/aug-cc-pVQZ
ABC
4.64177 0.91794 0.76638

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.780
N2 0.000 0.000 0.612
H3 0.000 1.046 -1.355
H4 0.000 -1.046 -1.355
H5 0.000 0.841 1.162
H6 0.000 -0.841 1.162

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39231.19341.19342.11652.1165
N21.39232.22792.22791.00511.0051
H31.19342.22792.09162.52523.1459
H41.19342.22792.09163.14592.5252
H52.11651.00512.52523.14591.6830
H62.11651.00513.14592.52521.6830

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.153 B1 N2 H6 123.153
N2 B1 H3 118.800 N2 B1 H4 118.800
H3 B1 H4 122.400 H5 N2 H6 113.693
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability