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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-81.831233
Energy at 298.15K-81.835466
HF Energy-81.516486
Nuclear repulsion energy32.172500
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 MP4/6-311G**
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 3617 3507        
2 A1 2590 2511        
3 A1 1646 1596        
4 A1 1367 1326        
5 A1 1165 1130        
6 A2 880 853        
7 B1 1013 982        
8 B1 552 535        
9 B2 3719 3607        
10 B2 2668 2587        
11 B2 1143 1109        
12 B2 737 715        

Unscaled Zero Point Vibrational Energy (zpe) 10548.5 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 10228.9 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 MP4/6-311G**
ABC
4.61433 0.91414 0.76298

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.781
N2 0.000 0.000 0.614
H3 0.000 1.047 -1.360
H4 0.000 -1.047 -1.360
H5 0.000 0.846 1.164
H6 0.000 -0.846 1.164

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39471.19651.19652.12102.1210
N21.39472.23412.23411.00931.0093
H31.19652.23412.09452.53173.1549
H41.19652.23412.09453.15492.5317
H52.12101.00932.53173.15491.6921
H62.12101.00933.15492.53171.6921

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.044 B1 N2 H6 123.044
N2 B1 H3 118.925 N2 B1 H4 118.925
H3 B1 H4 122.149 H5 N2 H6 113.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability