Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
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' |
3077 |
2958 |
28.92 |
|
|
|
2 |
A' |
1449 |
1393 |
0.85 |
|
|
|
3 |
A' |
1326 |
1274 |
161.48 |
|
|
|
4 |
A' |
1221 |
1174 |
170.77 |
|
|
|
5 |
A' |
1168 |
1123 |
108.08 |
|
|
|
6 |
A' |
878 |
844 |
35.93 |
|
|
|
7 |
A' |
730 |
702 |
31.63 |
|
|
|
8 |
A' |
582 |
559 |
13.17 |
|
|
|
9 |
A' |
523 |
503 |
6.48 |
|
|
|
10 |
A' |
360 |
346 |
0.03 |
|
|
|
11 |
A' |
236 |
227 |
3.09 |
|
|
|
12 |
A" |
1394 |
1340 |
13.22 |
|
|
|
13 |
A" |
1254 |
1205 |
340.38 |
|
|
|
14 |
A" |
1183 |
1137 |
78.22 |
|
|
|
15 |
A" |
586 |
564 |
0.58 |
|
|
|
16 |
A" |
414 |
398 |
0.83 |
|
|
|
17 |
A" |
201 |
193 |
1.85 |
|
|
|
18 |
A" |
65 |
63 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8322.3 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 8001.1 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.259 |
|
|
|
2 |
C |
0.040 |
|
|
|
3 |
F |
-0.075 |
|
|
|
4 |
F |
-0.080 |
|
|
|
5 |
F |
-0.080 |
|
|
|
6 |
F |
-0.100 |
|
|
|
7 |
F |
-0.100 |
|
|
|
8 |
H |
0.135 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.303 |
-0.059 |
0.000 |
1.304 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.128 |
-0.785 |
0.000 |
y |
-0.785 |
-37.015 |
0.000 |
z |
0.000 |
0.000 |
-37.027 |
|
Traceless |
| x | y | z |
x |
3.893 |
-0.785 |
0.000 |
y |
-0.785 |
-1.938 |
0.000 |
z |
0.000 |
0.000 |
-1.955 |
|
Polar |
3z2-r2 | -3.911 |
x2-y2 | 3.887 |
xy | -0.785 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.941 |
-0.023 |
0.000 |
y |
-0.023 |
4.011 |
0.000 |
z |
0.000 |
0.000 |
4.023 |
<r2> (average value of r
2) Å
2
<r2> |
165.496 |
(<r2>)1/2 |
12.865 |