Vibrational Frequencies calculated at LSDA/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' |
1885 |
1854 |
130.36 |
|
|
|
2 |
A' |
1303 |
1281 |
250.35 |
|
|
|
3 |
A' |
1285 |
1264 |
23.10 |
|
|
|
4 |
A' |
1131 |
1112 |
180.07 |
|
|
|
5 |
A' |
782 |
769 |
1.35 |
|
|
|
6 |
A' |
654 |
643 |
41.00 |
|
|
|
7 |
A' |
564 |
555 |
3.14 |
|
|
|
8 |
A' |
400 |
393 |
2.34 |
|
|
|
9 |
A' |
371 |
365 |
0.03 |
|
|
|
10 |
A' |
200 |
197 |
3.98 |
|
|
|
11 |
A" |
1250 |
1230 |
207.23 |
|
|
|
12 |
A" |
738 |
726 |
3.58 |
|
|
|
13 |
A" |
485 |
477 |
7.60 |
|
|
|
14 |
A" |
209 |
205 |
4.28 |
|
|
|
15 |
A" |
32 |
32 |
0.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5644.3 cm
-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 5551.7 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 LSDA/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.642 |
|
|
|
2 |
C |
0.511 |
|
|
|
3 |
O |
-0.337 |
|
|
|
4 |
F |
-0.207 |
|
|
|
5 |
F |
-0.209 |
|
|
|
6 |
F |
-0.209 |
|
|
|
7 |
F |
-0.193 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.556 |
0.367 |
0.000 |
0.666 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.195 |
-1.240 |
0.000 |
y |
-1.240 |
-37.269 |
0.000 |
z |
0.000 |
0.000 |
-34.323 |
|
Traceless |
| x | y | z |
x |
-2.399 |
-1.240 |
0.000 |
y |
-1.240 |
-1.009 |
0.000 |
z |
0.000 |
0.000 |
3.409 |
|
Polar |
3z2-r2 | 6.817 |
x2-y2 | -0.927 |
xy | -1.240 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.750 |
0.185 |
0.000 |
y |
0.185 |
2.904 |
0.000 |
z |
0.000 |
0.000 |
2.273 |
<r2> (average value of r
2) Å
2
<r2> |
163.666 |
(<r2>)1/2 |
12.793 |