Vibrational Frequencies calculated at mPW1PW91/3-21G*
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' |
1370 |
1301 |
236.18 |
|
|
|
2 |
A' |
1221 |
1160 |
338.90 |
|
|
|
3 |
A' |
1072 |
1018 |
5.13 |
|
|
|
4 |
A' |
862 |
818 |
4.50 |
|
|
|
5 |
A' |
649 |
616 |
13.50 |
|
|
|
6 |
A' |
560 |
532 |
9.40 |
|
|
|
7 |
A' |
414 |
393 |
0.85 |
|
|
|
8 |
A' |
237 |
225 |
1.66 |
|
|
|
9 |
A" |
1353 |
1284 |
337.29 |
|
|
|
10 |
A" |
582 |
553 |
13.43 |
|
|
|
11 |
A" |
404 |
383 |
0.06 |
|
|
|
12 |
A" |
121 |
114 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4421.3 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 4198.5 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.110 |
|
|
|
2 |
O |
-0.246 |
|
|
|
3 |
F |
-0.063 |
|
|
|
4 |
F |
-0.271 |
|
|
|
5 |
F |
-0.265 |
|
|
|
6 |
F |
-0.265 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.357 |
0.044 |
0.000 |
0.359 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.576 |
0.253 |
0.000 |
y |
0.253 |
-30.106 |
0.000 |
z |
0.000 |
0.000 |
-30.218 |
|
Traceless |
| x | y | z |
x |
-0.414 |
0.253 |
0.000 |
y |
0.253 |
0.291 |
0.000 |
z |
0.000 |
0.000 |
0.123 |
|
Polar |
3z2-r2 | 0.247 |
x2-y2 | -0.470 |
xy | 0.253 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.242 |
0.636 |
0.000 |
y |
0.636 |
2.711 |
0.000 |
z |
0.000 |
0.000 |
1.543 |
<r2> (average value of r
2) Å
2
<r2> |
122.218 |
(<r2>)1/2 |
11.055 |