Vibrational Frequencies calculated at PBE1PBE/6-31+G**
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 |
3503 |
3346 |
14.86 |
|
|
|
2 |
A1 |
1350 |
1290 |
236.38 |
|
|
|
3 |
A1 |
898 |
858 |
280.45 |
|
|
|
4 |
A1 |
685 |
654 |
90.33 |
|
|
|
5 |
A1 |
458 |
437 |
6.00 |
|
|
|
6 |
A2 |
148 |
142 |
0.00 |
|
|
|
7 |
E |
3637 |
3475 |
62.33 |
|
|
|
7 |
E |
3637 |
3475 |
62.34 |
|
|
|
8 |
E |
1662 |
1588 |
33.08 |
|
|
|
8 |
E |
1662 |
1588 |
33.08 |
|
|
|
9 |
E |
1245 |
1189 |
419.94 |
|
|
|
9 |
E |
1245 |
1189 |
419.93 |
|
|
|
10 |
E |
821 |
784 |
0.13 |
|
|
|
10 |
E |
821 |
784 |
0.13 |
|
|
|
11 |
E |
439 |
419 |
0.92 |
|
|
|
11 |
E |
439 |
419 |
0.92 |
|
|
|
12 |
E |
278 |
266 |
10.85 |
|
|
|
12 |
E |
278 |
266 |
10.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11602.5 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 11083.8 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 PBE1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.948 |
|
|
|
2 |
B |
1.294 |
|
|
|
3 |
F |
-0.503 |
|
|
|
4 |
F |
-0.503 |
|
|
|
5 |
F |
-0.503 |
|
|
|
6 |
H |
0.388 |
|
|
|
7 |
H |
0.388 |
|
|
|
8 |
H |
0.388 |
|
|
|
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 |
6.368 |
6.368 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.567 |
0.000 |
0.000 |
y |
0.000 |
-29.567 |
0.000 |
z |
0.000 |
0.000 |
-19.342 |
|
Traceless |
| x | y | z |
x |
-5.113 |
0.000 |
0.000 |
y |
0.000 |
-5.113 |
0.000 |
z |
0.000 |
0.000 |
10.226 |
|
Polar |
3z2-r2 | 20.452 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.614 |
0.000 |
0.000 |
y |
0.000 |
3.615 |
0.000 |
z |
0.000 |
0.000 |
3.825 |
<r2> (average value of r
2) Å
2
<r2> |
100.021 |
(<r2>)1/2 |
10.001 |