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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-81.794963
Energy at 298.15K-81.799259
HF Energy-81.499035
Nuclear repulsion energy32.345437
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 3726 3726 28.30      
2 A1 2687 2687 96.37      
3 A1 1711 1711 85.76      
4 A1 1420 1420 62.43      
5 A1 1204 1204 0.38      
6 A2 887 887 0.00      
7 B1 1054 1054 44.46      
8 B1 622 622 234.98      
9 B2 3832 3832 24.56      
10 B2 2772 2772 168.32      
11 B2 1173 1173 42.58      
12 B2 762 762 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 10924.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10924.7 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
4.69228 0.92155 0.77027

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 -0.777
N2 0.000 0.000 0.612
H3 0.000 1.037 -1.356
H4 0.000 -1.037 -1.356
H5 0.000 0.840 1.159
H6 0.000 -0.840 1.159

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38881.18781.18782.11042.1104
N21.38882.22402.22401.00271.0027
H31.18782.22402.07492.52203.1381
H41.18782.22402.07493.13812.5220
H52.11041.00272.52203.13811.6806
H62.11041.00273.13812.52201.6806

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.069 B1 N2 H6 123.069
N2 B1 H3 119.139 N2 B1 H4 119.139
H3 B1 H4 121.722 H5 N2 H6 113.862
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability