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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-81.888857
Energy at 298.15K-81.893123
HF Energy-81.526589
Nuclear repulsion energy32.223535
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/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 3609 3498        
2 A1 2592 2512        
3 A1 1645 1595        
4 A1 1368 1326        
5 A1 1164 1128        
6 A2 867 840        
7 B1 1017 985        
8 B1 607 588        
9 B2 3713 3599        
10 B2 2673 2591        
11 B2 1141 1106        
12 B2 737 715        

Unscaled Zero Point Vibrational Energy (zpe) 10565.9 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 10240.5 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/cc-pVTZ
ABC
4.64029 0.91541 0.76458

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

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 0.613
H3 0.000 1.046 -1.357
H4 0.000 -1.046 -1.357
H5 0.000 0.842 1.163
H6 0.000 -0.842 1.163

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39431.19371.19372.11882.1188
N21.39432.23042.23041.00571.0057
H31.19372.23042.09132.52843.1487
H41.19372.23042.09133.14872.5284
H52.11881.00572.52843.14871.6839
H62.11881.00573.14872.52841.6839

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.156 B1 N2 H6 123.156
N2 B1 H3 118.840 N2 B1 H4 118.840
H3 B1 H4 122.321 H5 N2 H6 113.688
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability