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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-81.876500
Energy at 298.15K-81.880780
HF Energy-81.529890
Nuclear repulsion energy32.333258
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/Def2TZVPP
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 3674 3674 31.53      
2 A1 2618 2618 100.89      
3 A1 1673 1673 83.17      
4 A1 1388 1388 68.14      
5 A1 1177 1177 1.00      
6 A2 868 868 0.00      
7 B1 1037 1037 30.49      
8 B1 616 616 190.15      
9 B2 3772 3772 33.55      
10 B2 2697 2697 167.42      
11 B2 1158 1158 37.74      
12 B2 751 751 0.35      

Unscaled Zero Point Vibrational Energy (zpe) 10713.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10713.5 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 MP3/Def2TZVPP
ABC
4.67221 0.92132 0.76957

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.778
N2 0.000 0.000 0.612
H3 0.000 1.042 -1.355
H4 0.000 -1.042 -1.355
H5 0.000 0.839 1.159
H6 0.000 -0.839 1.159

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38921.19171.19172.11032.1103
N21.38922.22582.22581.00141.0014
H31.19172.22582.08502.52213.1397
H41.19172.22582.08503.13972.5221
H52.11031.00142.52213.13971.6772
H62.11031.00143.13972.52211.6772

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.129 B1 N2 H6 123.129
N2 B1 H3 118.979 N2 B1 H4 118.979
H3 B1 H4 122.042 H5 N2 H6 113.743
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability