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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-81.914874
Energy at 298.15K-81.919175
HF Energy-81.528117
Nuclear repulsion energy32.417441
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/aug-cc-pVTZ
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 3691 3691 29.76      
2 A1 2618 2618 100.77      
3 A1 1690 1690 83.68      
4 A1 1394 1394 74.86      
5 A1 1179 1179 1.11      
6 A2 868 868 0.00      
7 B1 1039 1039 29.01      
8 B1 648 648 182.55      
9 B2 3767 3767 33.43      
10 B2 2700 2700 163.44      
11 B2 1146 1146 36.56      
12 B2 745 745 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 10741.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10741.8 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/aug-cc-pVTZ
ABC
4.69870 0.92619 0.77368

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVTZ

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 0.610
H3 0.000 1.039 -1.350
H4 0.000 -1.039 -1.350
H5 0.000 0.837 1.156
H6 0.000 -0.837 1.156

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38571.18741.18742.10562.1056
N21.38572.21862.21860.99940.9994
H31.18742.21862.07832.51493.1309
H41.18742.21862.07833.13092.5149
H52.10560.99942.51493.13091.6734
H62.10560.99943.13092.51491.6734

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.152 B1 N2 H6 123.152
N2 B1 H3 118.934 N2 B1 H4 118.934
H3 B1 H4 122.133 H5 N2 H6 113.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability