Vibrational Frequencies calculated at B3LYP/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 |
A' |
3387 |
3254 |
2.22 |
|
|
|
2 |
A' |
1625 |
1561 |
24.02 |
|
|
|
3 |
A' |
1269 |
1220 |
71.30 |
|
|
|
4 |
A' |
961 |
924 |
23.53 |
|
|
|
5 |
A" |
3490 |
3353 |
0.86 |
|
|
|
6 |
A" |
1330 |
1278 |
0.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6030.6 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 5794.2 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 B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.252 |
|
|
|
2 |
F |
-0.281 |
|
|
|
3 |
H |
0.266 |
|
|
|
4 |
H |
0.266 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.908 |
1.354 |
0.000 |
2.340 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.433 |
1.906 |
0.000 |
y |
1.906 |
-11.112 |
0.000 |
z |
0.000 |
0.000 |
-9.643 |
|
Traceless |
| x | y | z |
x |
-1.056 |
1.906 |
0.000 |
y |
1.906 |
-0.574 |
0.000 |
z |
0.000 |
0.000 |
1.629 |
|
Polar |
3z2-r2 | 3.259 |
x2-y2 | -0.321 |
xy | 1.906 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.157 |
0.243 |
0.000 |
y |
0.243 |
1.830 |
0.000 |
z |
0.000 |
0.000 |
1.550 |
<r2> (average value of r
2) Å
2
<r2> |
18.503 |
(<r2>)1/2 |
4.302 |