Vibrational Frequencies calculated at HF/LANL2DZ
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' |
2019 |
1817 |
195.00 |
31.40 |
0.37 |
0.54 |
2 |
A' |
1478 |
1330 |
203.31 |
7.84 |
0.08 |
0.15 |
3 |
A' |
1394 |
1254 |
200.98 |
3.24 |
0.27 |
0.42 |
4 |
A' |
1279 |
1151 |
95.43 |
4.83 |
0.52 |
0.68 |
5 |
A' |
1253 |
1128 |
230.31 |
0.63 |
0.33 |
0.49 |
6 |
A' |
1057 |
951 |
293.78 |
1.20 |
0.72 |
0.84 |
7 |
A' |
765 |
688 |
16.12 |
12.29 |
0.04 |
0.08 |
8 |
A' |
663 |
596 |
26.11 |
3.41 |
0.46 |
0.63 |
9 |
A' |
611 |
550 |
3.26 |
1.72 |
0.65 |
0.79 |
10 |
A' |
509 |
458 |
12.19 |
0.90 |
0.69 |
0.82 |
11 |
A' |
379 |
341 |
3.81 |
2.23 |
0.52 |
0.69 |
12 |
A' |
370 |
333 |
1.50 |
4.31 |
0.52 |
0.68 |
13 |
A' |
268 |
241 |
2.30 |
0.07 |
0.33 |
0.50 |
14 |
A' |
180 |
162 |
3.99 |
0.07 |
0.47 |
0.64 |
15 |
A" |
1245 |
1120 |
331.99 |
10.43 |
0.75 |
0.86 |
16 |
A" |
755 |
680 |
9.83 |
11.24 |
0.75 |
0.86 |
17 |
A" |
591 |
532 |
0.97 |
4.86 |
0.75 |
0.86 |
18 |
A" |
470 |
423 |
13.58 |
0.90 |
0.75 |
0.86 |
19 |
A" |
262 |
236 |
4.25 |
0.61 |
0.75 |
0.86 |
20 |
A" |
143 |
129 |
1.44 |
0.78 |
0.75 |
0.86 |
21 |
A" |
33 |
29 |
0.00 |
0.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7860.5 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 7073.7 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 HF/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.630 |
|
|
|
2 |
C |
0.212 |
|
|
|
3 |
C |
0.760 |
|
|
|
4 |
F |
-0.258 |
|
|
|
5 |
F |
-0.248 |
|
|
|
6 |
F |
-0.281 |
|
|
|
7 |
F |
-0.270 |
|
|
|
8 |
F |
-0.272 |
|
|
|
9 |
F |
-0.272 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.273 |
1.176 |
0.000 |
1.208 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-53.983 |
0.074 |
0.000 |
y |
0.074 |
-52.936 |
0.000 |
z |
0.000 |
0.000 |
-47.584 |
|
Traceless |
| x | y | z |
x |
-3.723 |
0.074 |
0.000 |
y |
0.074 |
-2.152 |
0.000 |
z |
0.000 |
0.000 |
5.875 |
|
Polar |
3z2-r2 | 11.750 |
x2-y2 | -1.048 |
xy | 0.074 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.434 |
0.649 |
0.000 |
y |
0.649 |
5.893 |
0.000 |
z |
0.000 |
0.000 |
2.947 |
<r2> (average value of r
2) Å
2
<r2> |
302.208 |
(<r2>)1/2 |
17.384 |