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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.010307
HF Energy-0.010307
Nuclear repulsion energy25.197003
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 PM3
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 3589 3495 0.28 61.82 0.18 0.30
2 A1 2594 2526 60.85 122.85 0.12 0.22
3 A1 1613 1571 2.41 16.44 0.74 0.85
4 A1 1162 1131 207.94 3.96 0.06 0.12
5 A1 687 669 0.71 42.85 0.75 0.86
6 A2 696 678 0.00 1.97 0.75 0.86
7 B1 775 755 99.78 0.59 0.75 0.86
8 B1 265i 258i 184.40 23.29 0.75 0.86
9 B2 3498 3407 0.03 51.59 0.75 0.86
10 B2 2720 2649 12.80 93.08 0.75 0.86
11 B2 941 916 10.93 10.13 0.75 0.86
12 B2 718 700 0.36 0.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9362.4 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 9119.0 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 PM3
ABC
4.98454 0.91689 0.77443

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.758
N2 0.000 0.000 0.620
H3 0.000 0.988 -1.418
H4 0.000 -0.988 -1.418
H5 0.000 0.837 1.142
H6 0.000 -0.837 1.142

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.37781.18871.18872.07592.0759
N21.37782.26522.26520.98650.9865
H31.18872.26521.97682.56443.1442
H41.18872.26521.97683.14422.5644
H52.07590.98652.56443.14421.6745
H62.07590.98653.14422.56441.6745

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 121.929 B1 N2 H6 121.929
N2 B1 H3 123.748 N2 B1 H4 123.748
H3 B1 H4 112.504 H5 N2 H6 116.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability