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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-81.966119
Energy at 298.15K 
HF Energy-81.870332
Nuclear repulsion energy32.285344
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 B2PLYP=FULLultrafine/6-311G*
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 3625 3625 18.41 108.71 0.14 0.24
2 A1 2587 2587 97.41 115.21 0.13 0.22
3 A1 1708 1708 76.30 3.68 0.75 0.86
4 A1 1370 1370 52.49 6.19 0.03 0.05
5 A1 1163 1163 0.03 14.74 0.50 0.67
6 A2 883 883 0.00 1.99 0.75 0.86
7 B1 1016 1016 30.99 1.77 0.75 0.86
8 B1 610 610 242.15 0.02 0.75 0.86
9 B2 3723 3723 18.27 62.57 0.75 0.86
10 B2 2664 2664 176.19 44.78 0.75 0.86
11 B2 1159 1159 41.57 1.00 0.75 0.86
12 B2 758 758 0.08 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10632.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10632.9 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 B2PLYP=FULLultrafine/6-311G*
ABC
4.64063 0.92119 0.76862

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

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 0.611
H3 0.000 1.045 -1.356
H4 0.000 -1.045 -1.356
H5 0.000 0.843 1.160
H6 0.000 -0.843 1.160

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38861.19431.19432.11332.1133
N21.38862.22742.22741.00611.0061
H31.19432.22742.08972.52453.1458
H41.19432.22742.08973.14582.5245
H52.11331.00612.52453.14581.6858
H62.11331.00613.14582.52451.6858

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.090 B1 N2 H6 123.090
N2 B1 H3 118.974 N2 B1 H4 118.974
H3 B1 H4 122.053 H5 N2 H6 113.820
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability