Vibrational Frequencies calculated at HF/aug-cc-pVDZ
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 |
2638 |
2402 |
16.72 |
|
|
|
2 |
A1 |
1353 |
1232 |
416.63 |
|
|
|
3 |
A1 |
875 |
797 |
8.21 |
|
|
|
4 |
A1 |
560 |
510 |
7.50 |
|
|
|
5 |
E |
1361 |
1239 |
341.28 |
|
|
|
5 |
E |
1361 |
1239 |
341.28 |
|
|
|
6 |
E |
682 |
621 |
0.20 |
|
|
|
6 |
E |
682 |
621 |
0.20 |
|
|
|
7 |
E |
508 |
462 |
6.17 |
|
|
|
7 |
E |
508 |
462 |
6.17 |
|
|
|
8 |
E |
218 |
198 |
9.04 |
|
|
|
8 |
E |
218 |
198 |
9.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5481.2 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 4991.2 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
2.314 |
|
|
|
2 |
C |
-0.516 |
|
|
|
3 |
N |
-0.179 |
|
|
|
4 |
F |
-0.540 |
|
|
|
5 |
F |
-0.540 |
|
|
|
6 |
F |
-0.540 |
|
|
|
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 |
-1.459 |
1.459 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.553 |
0.000 |
0.000 |
y |
0.000 |
-31.553 |
0.000 |
z |
0.000 |
0.000 |
-38.076 |
|
Traceless |
| x | y | z |
x |
3.262 |
0.000 |
0.000 |
y |
0.000 |
3.262 |
0.000 |
z |
0.000 |
0.000 |
-6.523 |
|
Polar |
3z2-r2 | -13.046 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
124.053 |
(<r2>)1/2 |
11.138 |