Vibrational Frequencies calculated at TPSSh/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3440 |
3301 |
10.83 |
|
|
|
2 |
A1 |
1377 |
1321 |
205.17 |
|
|
|
3 |
A1 |
883 |
847 |
222.07 |
|
|
|
4 |
A1 |
665 |
638 |
125.87 |
|
|
|
5 |
A1 |
429 |
412 |
0.11 |
|
|
|
6 |
A2 |
143 |
137 |
0.00 |
|
|
|
7 |
E |
3567 |
3422 |
33.17 |
|
|
|
7 |
E |
3567 |
3422 |
33.16 |
|
|
|
8 |
E |
1709 |
1640 |
27.56 |
|
|
|
8 |
E |
1709 |
1640 |
27.56 |
|
|
|
9 |
E |
1297 |
1244 |
342.77 |
|
|
|
9 |
E |
1297 |
1244 |
342.74 |
|
|
|
10 |
E |
812 |
779 |
3.48 |
|
|
|
10 |
E |
812 |
779 |
3.48 |
|
|
|
11 |
E |
443 |
425 |
0.45 |
|
|
|
11 |
E |
443 |
425 |
0.45 |
|
|
|
12 |
E |
259 |
249 |
11.47 |
|
|
|
12 |
E |
259 |
249 |
11.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11556.0 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 11086.8 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.874 |
|
|
|
2 |
B |
0.685 |
|
|
|
3 |
F |
-0.317 |
|
|
|
4 |
F |
-0.317 |
|
|
|
5 |
F |
-0.317 |
|
|
|
6 |
H |
0.380 |
|
|
|
7 |
H |
0.380 |
|
|
|
8 |
H |
0.380 |
|
|
|
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 |
5.977 |
5.977 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.011 |
0.000 |
0.000 |
y |
0.000 |
3.011 |
0.001 |
z |
0.000 |
0.001 |
3.097 |
<r2> (average value of r
2) Å
2
<r2> |
100.122 |
(<r2>)1/2 |
10.006 |