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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-81.643970
Energy at 298.15K-81.648343
HF Energy-81.461970
Nuclear repulsion energy32.001517
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/6-31G
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 3621 3621 17.75      
2 A1 2594 2594 94.44      
3 A1 1759 1759 79.11      
4 A1 1381 1381 71.58      
5 A1 1177 1177 0.79      
6 A2 878 878 0.00      
7 B1 1020 1020 71.42      
8 B1 803 803 328.10      
9 B2 3721 3721 14.52      
10 B2 2671 2671 187.41      
11 B2 1200 1200 51.95      
12 B2 782 782 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 10802.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10802.7 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/6-31G
ABC
4.60277 0.90055 0.75318

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.784
N2 0.000 0.000 0.620
H3 0.000 1.048 -1.377
H4 0.000 -1.048 -1.377
H5 0.000 0.848 1.169
H6 0.000 -0.848 1.169

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.40391.20341.20342.12992.1299
N21.40392.25442.25441.01091.0109
H31.20342.25442.09512.55383.1744
H41.20342.25442.09513.17442.5538
H52.12991.01092.55383.17441.6966
H62.12991.01093.17442.55381.6966

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 122.949 B1 N2 H6 122.949
N2 B1 H3 119.485 N2 B1 H4 119.485
H3 B1 H4 121.029 H5 N2 H6 114.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability