Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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' |
3424 |
3279 |
0.65 |
|
|
|
2 |
A' |
1633 |
1564 |
26.57 |
|
|
|
3 |
A' |
1269 |
1215 |
75.90 |
|
|
|
4 |
A' |
1003 |
960 |
21.66 |
|
|
|
5 |
A" |
3524 |
3375 |
0.09 |
|
|
|
6 |
A" |
1357 |
1300 |
0.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6104.7 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 5846.5 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.340 |
|
|
|
2 |
F |
-0.204 |
|
|
|
3 |
H |
0.272 |
|
|
|
4 |
H |
0.272 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.736 |
1.279 |
0.000 |
2.156 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.360 |
1.806 |
0.000 |
y |
1.806 |
-11.069 |
0.000 |
z |
0.000 |
0.000 |
-9.572 |
|
Traceless |
| x | y | z |
x |
-1.040 |
1.806 |
0.000 |
y |
1.806 |
-0.603 |
0.000 |
z |
0.000 |
0.000 |
1.643 |
|
Polar |
3z2-r2 | 3.286 |
x2-y2 | -0.291 |
xy | 1.806 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.364 |
0.210 |
0.000 |
y |
0.210 |
1.936 |
0.000 |
z |
0.000 |
0.000 |
1.678 |
<r2> (average value of r
2) Å
2
<r2> |
18.136 |
(<r2>)1/2 |
4.259 |