Vibrational Frequencies calculated at HF/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' |
1971 |
1785 |
690.07 |
|
|
|
2 |
A' |
1555 |
1408 |
270.54 |
|
|
|
3 |
A' |
1290 |
1168 |
7.82 |
|
|
|
4 |
A' |
1041 |
943 |
179.05 |
|
|
|
5 |
A' |
832 |
754 |
11.62 |
|
|
|
6 |
A' |
645 |
584 |
1.87 |
|
|
|
7 |
A' |
405 |
367 |
1.63 |
|
|
|
8 |
A" |
897 |
812 |
27.28 |
|
|
|
9 |
A" |
166 |
150 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4401.1 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 3985.2 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 HF/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
1.194 |
|
|
|
2 |
O |
-0.032 |
|
|
|
3 |
O |
-0.463 |
|
|
|
4 |
O |
-0.482 |
|
|
|
5 |
F |
-0.217 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.217 |
-0.847 |
0.000 |
0.875 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.750 |
0.492 |
0.000 |
y |
0.492 |
-27.260 |
0.000 |
z |
0.000 |
0.000 |
-24.154 |
|
Traceless |
| x | y | z |
x |
-2.043 |
0.492 |
0.000 |
y |
0.492 |
-1.307 |
0.000 |
z |
0.000 |
0.000 |
3.351 |
|
Polar |
3z2-r2 | 6.701 |
x2-y2 | -0.491 |
xy | 0.492 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.808 |
-0.645 |
0.000 |
y |
-0.645 |
4.130 |
0.000 |
z |
0.000 |
0.000 |
1.859 |
<r2> (average value of r
2) Å
2
<r2> |
84.383 |
(<r2>)1/2 |
9.186 |