Vibrational Frequencies calculated at HF/6-311G*
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' |
3338 |
3019 |
30.49 |
|
|
|
2 |
A' |
1632 |
1476 |
2.17 |
|
|
|
3 |
A' |
1469 |
1328 |
235.45 |
|
|
|
4 |
A' |
1349 |
1220 |
227.25 |
|
|
|
5 |
A' |
1261 |
1140 |
197.31 |
|
|
|
6 |
A' |
957 |
866 |
62.49 |
|
|
|
7 |
A' |
797 |
721 |
48.63 |
|
|
|
8 |
A' |
636 |
575 |
19.50 |
|
|
|
9 |
A' |
574 |
519 |
13.41 |
|
|
|
10 |
A' |
396 |
358 |
0.16 |
|
|
|
11 |
A' |
267 |
241 |
5.68 |
|
|
|
12 |
A" |
1543 |
1395 |
23.85 |
|
|
|
13 |
A" |
1386 |
1253 |
438.26 |
|
|
|
14 |
A" |
1296 |
1172 |
158.03 |
|
|
|
15 |
A" |
642 |
581 |
1.81 |
|
|
|
16 |
A" |
459 |
415 |
1.73 |
|
|
|
17 |
A" |
230 |
208 |
3.80 |
|
|
|
18 |
A" |
82 |
74 |
1.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9156.4 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 8281.1 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.803 |
|
|
|
2 |
C |
0.354 |
|
|
|
3 |
F |
-0.260 |
|
|
|
4 |
F |
-0.271 |
|
|
|
5 |
F |
-0.271 |
|
|
|
6 |
F |
-0.287 |
|
|
|
7 |
F |
-0.287 |
|
|
|
8 |
H |
0.219 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.729 |
-0.084 |
0.000 |
1.731 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.708 |
-1.010 |
0.000 |
y |
-1.010 |
-38.953 |
0.000 |
z |
0.000 |
0.000 |
-38.869 |
|
Traceless |
| x | y | z |
x |
5.203 |
-1.010 |
0.000 |
y |
-1.010 |
-2.665 |
0.000 |
z |
0.000 |
0.000 |
-2.539 |
|
Polar |
3z2-r2 | -5.078 |
x2-y2 | 5.245 |
xy | -1.010 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.015 |
0.061 |
0.000 |
y |
0.061 |
2.937 |
0.000 |
z |
0.000 |
0.000 |
3.129 |
<r2> (average value of r
2) Å
2
<r2> |
163.182 |
(<r2>)1/2 |
12.774 |