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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G
 hartrees
Energy at 0K-81.914953
Energy at 298.15K-81.919308
HF Energy-81.914953
Nuclear repulsion energy32.175544
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 HSEh1PBE/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 3464 15.40 108.32 0.13 0.23
2 A1 2605 2492 90.59 100.60 0.11 0.20
3 A1 1705 1631 80.48 6.75 0.71 0.83
4 A1 1372 1312 49.91 6.71 0.04 0.07
5 A1 1167 1117 0.03 14.93 0.59 0.74
6 A2 869 831 0.00 0.69 0.75 0.86
7 B1 1018 974 68.07 1.35 0.75 0.86
8 B1 788 754 306.64 0.16 0.75 0.86
9 B2 3729 3567 17.02 63.04 0.75 0.86
10 B2 2689 2572 183.47 37.98 0.75 0.86
11 B2 1171 1121 50.01 1.59 0.75 0.86
12 B2 766 732 0.18 0.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10750.7 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 10284.1 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 HSEh1PBE/6-31G
ABC
4.62487 0.91360 0.76289

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.779
N2 0.000 0.000 0.615
H3 0.000 1.045 -1.365
H4 0.000 -1.045 -1.365
H5 0.000 0.847 1.163
H6 0.000 -0.847 1.163

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39391.19771.19772.11872.1187
N21.39392.23842.23841.00881.0088
H31.19772.23842.08932.53573.1572
H41.19772.23842.08933.15722.5357
H52.11871.00882.53573.15721.6936
H62.11871.00883.15722.53571.6936

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 122.920 B1 N2 H6 122.920
N2 B1 H3 119.282 N2 B1 H4 119.282
H3 B1 H4 121.436 H5 N2 H6 114.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.232      
2 N -0.791      
3 H -0.052      
4 H -0.052      
5 H 0.332      
6 H 0.332      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.147 2.147
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.581 0.000 0.000
y 0.000 -12.843 0.000
z 0.000 0.000 -12.797
Traceless
 xyz
x -1.761 0.000 0.000
y 0.000 0.846 0.000
z 0.000 0.000 0.915
Polar
3z2-r21.830
x2-y2-1.738
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.461 0.000 0.000
y 0.000 3.012 0.000
z 0.000 0.000 3.892


<r2> (average value of r2) Å2
<r2> 24.102
(<r2>)1/2 4.909