Vibrational Frequencies calculated at BLYP/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1257 |
1254 |
7.09 |
|
|
|
2 |
A1 |
1158 |
1154 |
347.12 |
|
|
|
3 |
A1 |
1081 |
1078 |
172.66 |
|
|
|
4 |
A1 |
733 |
731 |
1.35 |
|
|
|
5 |
A1 |
628 |
626 |
5.30 |
|
|
|
6 |
A1 |
511 |
510 |
4.01 |
|
|
|
7 |
A1 |
360 |
359 |
0.00 |
|
|
|
8 |
A1 |
292 |
291 |
0.37 |
|
|
|
9 |
A1 |
142 |
142 |
0.64 |
|
|
|
10 |
A2 |
1106 |
1103 |
0.00 |
|
|
|
11 |
A2 |
533 |
532 |
0.00 |
|
|
|
12 |
A2 |
330 |
329 |
0.00 |
|
|
|
13 |
A2 |
216 |
216 |
0.00 |
|
|
|
14 |
A2 |
25 |
25 |
0.00 |
|
|
|
15 |
B1 |
1157 |
1153 |
554.98 |
|
|
|
16 |
B1 |
1102 |
1099 |
97.11 |
|
|
|
17 |
B1 |
581 |
580 |
0.17 |
|
|
|
18 |
B1 |
435 |
434 |
1.71 |
|
|
|
19 |
B1 |
205 |
205 |
2.92 |
|
|
|
20 |
B1 |
75 |
75 |
0.02 |
|
|
|
21 |
B2 |
1228 |
1224 |
142.63 |
|
|
|
22 |
B2 |
1095 |
1092 |
33.93 |
|
|
|
23 |
B2 |
946 |
943 |
223.72 |
|
|
|
24 |
B2 |
690 |
688 |
43.53 |
|
|
|
25 |
B2 |
505 |
504 |
3.72 |
|
|
|
26 |
B2 |
316 |
315 |
0.15 |
|
|
|
27 |
B2 |
257 |
256 |
2.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8482.6 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 8457.1 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.215 |
|
|
|
2 |
C |
0.452 |
|
|
|
3 |
C |
0.452 |
|
|
|
4 |
F |
-0.152 |
|
|
|
5 |
F |
-0.152 |
|
|
|
6 |
F |
-0.133 |
|
|
|
7 |
F |
-0.133 |
|
|
|
8 |
F |
-0.138 |
|
|
|
9 |
F |
-0.138 |
|
|
|
10 |
F |
-0.138 |
|
|
|
11 |
F |
-0.138 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.095 |
0.095 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-57.881 |
0.000 |
0.000 |
y |
0.000 |
-57.764 |
0.000 |
z |
0.000 |
0.000 |
-57.960 |
|
Traceless |
| x | y | z |
x |
-0.019 |
0.000 |
0.000 |
y |
0.000 |
0.156 |
0.000 |
z |
0.000 |
0.000 |
-0.137 |
|
Polar |
3z2-r2 | -0.274 |
x2-y2 | -0.117 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.118 |
0.000 |
0.000 |
y |
0.000 |
6.518 |
0.000 |
z |
0.000 |
0.000 |
6.059 |
<r2> (average value of r
2) Å
2
<r2> |
378.845 |
(<r2>)1/2 |
19.464 |