Vibrational Frequencies calculated at B3LYP/SDD
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' |
3159 |
3037 |
66.59 |
|
|
|
2 |
A' |
3145 |
3024 |
59.40 |
|
|
|
3 |
A' |
3089 |
2970 |
25.20 |
|
|
|
4 |
A' |
3053 |
2935 |
13.14 |
|
|
|
5 |
A' |
1529 |
1470 |
18.18 |
|
|
|
6 |
A' |
1509 |
1450 |
10.67 |
|
|
|
7 |
A' |
1446 |
1390 |
21.39 |
|
|
|
8 |
A' |
1353 |
1301 |
15.86 |
|
|
|
9 |
A' |
1214 |
1167 |
18.12 |
|
|
|
10 |
A' |
1141 |
1097 |
42.71 |
|
|
|
11 |
A' |
923 |
887 |
26.49 |
|
|
|
12 |
A' |
791 |
760 |
22.97 |
|
|
|
13 |
A' |
462 |
444 |
3.02 |
|
|
|
14 |
A' |
345 |
332 |
2.19 |
|
|
|
15 |
A' |
240 |
231 |
0.05 |
|
|
|
16 |
A" |
3152 |
3030 |
21.02 |
|
|
|
17 |
A" |
3138 |
3016 |
3.59 |
|
|
|
18 |
A" |
3049 |
2931 |
17.16 |
|
|
|
19 |
A" |
1510 |
1451 |
0.87 |
|
|
|
20 |
A" |
1498 |
1440 |
1.63 |
|
|
|
21 |
A" |
1433 |
1377 |
36.07 |
|
|
|
22 |
A" |
1388 |
1334 |
7.24 |
|
|
|
23 |
A" |
1183 |
1137 |
18.99 |
|
|
|
24 |
A" |
962 |
925 |
0.32 |
|
|
|
25 |
A" |
949 |
913 |
2.40 |
|
|
|
26 |
A" |
385 |
370 |
8.24 |
|
|
|
27 |
A" |
190 |
182 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21116.5 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 20299.3 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 B3LYP/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.132 |
|
|
|
2 |
F |
-0.298 |
|
|
|
3 |
H |
0.173 |
|
|
|
4 |
C |
-0.625 |
|
|
|
5 |
C |
-0.625 |
|
|
|
6 |
H |
0.188 |
|
|
|
7 |
H |
0.188 |
|
|
|
8 |
H |
0.222 |
|
|
|
9 |
H |
0.222 |
|
|
|
10 |
H |
0.212 |
|
|
|
11 |
H |
0.212 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.075 |
-1.572 |
0.000 |
2.603 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.020 |
2.186 |
0.000 |
y |
2.186 |
-26.438 |
0.000 |
z |
0.000 |
0.000 |
-24.029 |
|
Traceless |
| x | y | z |
x |
-0.786 |
2.186 |
0.000 |
y |
2.186 |
-1.413 |
0.000 |
z |
0.000 |
0.000 |
2.200 |
|
Polar |
3z2-r2 | 4.399 |
x2-y2 | 0.418 |
xy | 2.186 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.645 |
-0.192 |
0.000 |
y |
-0.192 |
4.673 |
0.000 |
z |
0.000 |
0.000 |
5.039 |
<r2> (average value of r
2) Å
2
<r2> |
87.925 |
(<r2>)1/2 |
9.377 |