Vibrational Frequencies calculated at HF/CEP-121G
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' |
2011 |
1835 |
231.75 |
|
|
|
2 |
A' |
1429 |
1304 |
127.34 |
|
|
|
3 |
A' |
1315 |
1200 |
288.07 |
|
|
|
4 |
A' |
1145 |
1045 |
326.77 |
|
|
|
5 |
A' |
813 |
742 |
6.57 |
|
|
|
6 |
A' |
688 |
628 |
72.77 |
|
|
|
7 |
A' |
598 |
545 |
3.67 |
|
|
|
8 |
A' |
434 |
396 |
6.80 |
|
|
|
9 |
A' |
395 |
361 |
0.02 |
|
|
|
10 |
A' |
238 |
217 |
7.09 |
|
|
|
11 |
A" |
1270 |
1159 |
286.78 |
|
|
|
12 |
A" |
793 |
724 |
25.39 |
|
|
|
13 |
A" |
507 |
463 |
21.30 |
|
|
|
14 |
A" |
256 |
234 |
12.19 |
|
|
|
15 |
A" |
52 |
48 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5971.6 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 5449.1 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.582 |
|
|
|
2 |
C |
0.363 |
|
|
|
3 |
O |
-0.111 |
|
|
|
4 |
F |
-0.191 |
|
|
|
5 |
F |
-0.206 |
|
|
|
6 |
F |
-0.206 |
|
|
|
7 |
F |
-0.231 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.261 |
0.131 |
0.000 |
0.292 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.441 |
-0.685 |
0.000 |
y |
-0.685 |
-41.151 |
0.000 |
z |
0.000 |
0.000 |
-36.867 |
|
Traceless |
| x | y | z |
x |
-3.433 |
-0.685 |
0.000 |
y |
-0.685 |
-1.497 |
0.000 |
z |
0.000 |
0.000 |
4.929 |
|
Polar |
3z2-r2 | 9.859 |
x2-y2 | -1.290 |
xy | -0.685 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.183 |
0.243 |
0.000 |
y |
0.243 |
3.154 |
0.000 |
z |
0.000 |
0.000 |
2.696 |
<r2> (average value of r
2) Å
2
<r2> |
135.075 |
(<r2>)1/2 |
11.622 |