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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: HF/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/aug-cc-pVQZ
 hartrees
Energy at 0K-81.533717
Energy at 298.15K-81.538051
HF Energy-81.533717
Nuclear repulsion energy32.466245
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 HF/aug-cc-pVQZ
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 3814 3465 31.62 107.25 0.08 0.15
2 A1 2648 2406 133.17 156.40 0.06 0.11
3 A1 1778 1615 94.07 3.15 0.62 0.77
4 A1 1430 1299 105.26 6.45 0.01 0.02
5 A1 1217 1106 8.05 10.73 0.19 0.32
6 A2 864 785 0.00 0.67 0.75 0.86
7 B1 1102 1001 48.60 0.05 0.75 0.86
8 B1 641 582 212.17 0.14 0.75 0.86
9 B2 3910 3552 35.64 43.24 0.75 0.86
10 B2 2709 2461 223.76 40.97 0.75 0.86
11 B2 1221 1109 45.65 0.26 0.75 0.86
12 B2 797 724 0.98 0.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11065.4 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 10053.0 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 HF/aug-cc-pVQZ
ABC
4.73787 0.92468 0.77369

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.774
N2 0.000 0.000 0.612
H3 0.000 1.038 -1.359
H4 0.000 -1.038 -1.359
H5 0.000 0.830 1.153
H6 0.000 -0.830 1.153

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38561.19101.19102.09832.0983
N21.38562.22692.22690.99100.9910
H31.19102.22692.07502.52063.1302
H41.19102.22692.07503.13022.5206
H52.09830.99102.52063.13021.6599
H62.09830.99103.13022.52061.6599

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.130 B1 N2 H6 123.130
N2 B1 H3 119.410 N2 B1 H4 119.410
H3 B1 H4 121.180 H5 N2 H6 113.739
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.611      
2 N -0.588      
3 H -0.243      
4 H -0.243      
5 H 0.232      
6 H 0.232      


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 1.658 1.658
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.840 0.000 0.000
y 0.000 -13.320 0.000
z 0.000 0.000 -13.338
Traceless
 xyz
x -1.511 0.000 0.000
y 0.000 0.769 0.000
z 0.000 0.000 0.742
Polar
3z2-r21.484
x2-y2-1.520
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.027 0.000 0.000
y 0.000 3.615 0.000
z 0.000 0.000 4.194


<r2> (average value of r2) Å2
<r2> 24.137
(<r2>)1/2 4.913