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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD(T)/6-31G*

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)/6-31G*
 hartrees
Energy at 0K-81.762230
Energy at 298.15K-81.766488
HF Energy-81.488367
Nuclear repulsion energy32.086068
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)/6-31G*
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 3583 3447        
2 A1 2615 2516        
3 A1 1688 1624        
4 A1 1380 1328        
5 A1 1176 1131        
6 A2 876 843        
7 B1 1014 976        
8 B1 609 586        
9 B2 3681 3541        
10 B2 2696 2594        
11 B2 1148 1105        
12 B2 747 718        

Unscaled Zero Point Vibrational Energy (zpe) 10606.0 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 10204.0 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)/6-31G*
ABC
4.59109 0.90998 0.75946

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.782
N2 0.000 0.000 0.614
H3 0.000 1.050 -1.364
H4 0.000 -1.050 -1.364
H5 0.000 0.848 1.170
H6 0.000 -0.848 1.170

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39671.20021.20022.12822.1282
N21.39672.23972.23971.01381.0138
H31.20022.23972.09962.54173.1658
H41.20022.23972.09963.16582.5417
H52.12821.01382.54173.16581.6965
H62.12821.01383.16582.54171.6965

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.204 B1 N2 H6 123.204
N2 B1 H3 118.996 N2 B1 H4 118.996
H3 B1 H4 122.008 H5 N2 H6 113.593
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability