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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3=FULL/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 MP3=FULL/6-311G*
 hartrees
Energy at 0K-81.820077
Energy at 298.15K-81.824366
HF Energy-81.507230
Nuclear repulsion energy32.293608
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 MP3=FULL/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 3679 3679 23.50      
2 A1 2586 2586 95.84      
3 A1 1734 1734 86.71      
4 A1 1391 1391 57.63      
5 A1 1171 1171 0.22      
6 A2 893 893 0.00      
7 B1 1031 1031 27.36      
8 B1 616 616 252.99      
9 B2 3776 3776 22.18      
10 B2 2666 2666 165.98      
11 B2 1170 1170 43.23      
12 B2 765 765 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 10738.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10738.4 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 MP3=FULL/6-311G*
ABC
4.62836 0.92209 0.76890

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.776
N2 0.000 0.000 0.611
H3 0.000 1.048 -1.359
H4 0.000 -1.048 -1.359
H5 0.000 0.842 1.158
H6 0.000 -0.842 1.158

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38731.19901.19902.10952.1095
N21.38732.23132.23131.00401.0040
H31.19902.23132.09572.52533.1474
H41.19902.23132.09573.14742.5253
H52.10951.00402.52533.14741.6841
H62.10951.00403.14742.52531.6841

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.002 B1 N2 H6 123.002
N2 B1 H3 119.079 N2 B1 H4 119.079
H3 B1 H4 121.841 H5 N2 H6 113.996
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability