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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: B2PLYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-81.953412
Energy at 298.15K-81.957679
HF Energy-81.864827
Nuclear repulsion energy32.187487
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/6-31+G**
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 3635 3462 24.44 112.35 0.09 0.17
2 A1 2633 2508 105.54 117.34 0.14 0.24
3 A1 1669 1589 84.84 4.23 0.39 0.56
4 A1 1366 1301 68.33 13.20 0.03 0.06
5 A1 1171 1115 1.26 15.03 0.40 0.57
6 A2 858 817 0.00 4.29 0.75 0.86
7 B1 1022 974 29.99 0.93 0.75 0.86
8 B1 615 586 237.74 0.87 0.75 0.86
9 B2 3743 3565 31.46 50.67 0.75 0.86
10 B2 2713 2584 192.48 45.91 0.75 0.86
11 B2 1148 1094 47.17 1.19 0.75 0.86
12 B2 750 715 0.00 0.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10660.8 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 10153.3 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/6-31+G**
ABC
4.64512 0.91265 0.76278

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.782
N2 0.000 0.000 0.614
H3 0.000 1.043 -1.358
H4 0.000 -1.043 -1.358
H5 0.000 0.844 1.166
H6 0.000 -0.844 1.166

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39641.19191.19192.12282.1228
N21.39642.23152.23151.00791.0079
H31.19192.23152.08702.53193.1514
H41.19192.23152.08703.15142.5319
H52.12281.00792.53193.15141.6872
H62.12281.00793.15142.53191.6872

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.178 B1 N2 H6 123.178
N2 B1 H3 118.900 N2 B1 H4 118.900
H3 B1 H4 122.200 H5 N2 H6 113.645
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.264      
2 N -0.756      
3 H -0.063      
4 H -0.063      
5 H 0.309      
6 H 0.309      


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 1.893 1.893
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.250 0.000 0.000
y 0.000 -13.343 0.000
z 0.000 0.000 -13.327
Traceless
 xyz
x -1.914 0.000 0.000
y 0.000 0.945 0.000
z 0.000 0.000 0.969
Polar
3z2-r21.938
x2-y2-1.906
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.482 0.000 0.000
y 0.000 3.288 0.000
z 0.000 0.000 4.380


<r2> (average value of r2) Å2
<r2> 24.433
(<r2>)1/2 4.943