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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP4/daug-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 MP4/daug-cc-pVDZ
 hartrees
Energy at 0K-81.818266
Energy at 298.15K-81.822507
HF Energy-81.505027
Nuclear repulsion energy31.934708
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 MP4/daug-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 3580 3580        
2 A1 2569 2569        
3 A1 1640 1640        
4 A1 1333 1333        
5 A1 1138 1138        
6 A2 850 850        
7 B1 1002 1002        
8 B1 594 594        
9 B2 3691 3691        
10 B2 2649 2649        
11 B2 1122 1122        
12 B2 723 723        

Unscaled Zero Point Vibrational Energy (zpe) 10444.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10444.7 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 MP4/daug-cc-pVDZ
ABC
4.53662 0.90021 0.75115

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.788
N2 0.000 0.000 0.619
H3 0.000 1.059 -1.367
H4 0.000 -1.059 -1.367
H5 0.000 0.850 1.172
H6 0.000 -0.850 1.172

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.40671.20691.20692.13662.1366
N21.40672.25022.25021.01411.0141
H31.20692.25022.11822.54783.1765
H41.20692.25022.11823.17652.5478
H52.13661.01412.54783.17651.6992
H62.13661.01413.17652.54781.6992

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.095 B1 N2 H6 123.095
N2 B1 H3 118.652 N2 B1 H4 118.652
H3 B1 H4 122.695 H5 N2 H6 113.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability