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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3=FULL/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=FULL/Def2TZVPP
 hartrees
Energy at 0K-81.915253
Energy at 298.15K-81.919540
HF Energy-81.529926
Nuclear repulsion energy32.404181
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/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 3672 3672 31.69      
2 A1 2629 2629 99.90      
3 A1 1676 1676 84.36      
4 A1 1394 1394 66.01      
5 A1 1180 1180 1.18      
6 A2 872 872 0.00      
7 B1 1039 1039 30.68      
8 B1 623 623 190.12      
9 B2 3770 3770 33.77      
10 B2 2706 2706 165.19      
11 B2 1161 1161 37.23      
12 B2 754 754 0.29      

Unscaled Zero Point Vibrational Energy (zpe) 10737.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10737.6 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/Def2TZVPP
ABC
4.69612 0.92559 0.77319

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

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 -1.352
H4 0.000 -1.039 -1.352
H5 0.000 0.837 1.157
H6 0.000 -0.837 1.157

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38581.18811.18812.10652.1065
N21.38582.22002.22001.00031.0003
H31.18812.22002.07832.51703.1330
H41.18812.22002.07833.13302.5170
H52.10651.00032.51703.13301.6747
H62.10651.00033.13302.51701.6747

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.163 B1 N2 H6 123.163
N2 B1 H3 118.999 N2 B1 H4 118.999
H3 B1 H4 122.001 H5 N2 H6 113.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability