Vibrational Frequencies calculated at mPW1PW91/aug-cc-pVDZ
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' |
3182 |
3050 |
12.02 |
35.27 |
0.71 |
0.83 |
2 |
A' |
3112 |
2982 |
32.03 |
113.92 |
0.22 |
0.36 |
3 |
A' |
3081 |
2952 |
2.56 |
150.52 |
0.00 |
0.01 |
4 |
A' |
1461 |
1400 |
8.15 |
4.33 |
0.75 |
0.85 |
5 |
A' |
1426 |
1366 |
70.10 |
0.72 |
0.35 |
0.52 |
6 |
A' |
1366 |
1309 |
0.68 |
0.64 |
0.46 |
0.63 |
7 |
A' |
1155 |
1107 |
86.39 |
3.15 |
0.71 |
0.83 |
8 |
A' |
1151 |
1103 |
42.04 |
2.81 |
0.08 |
0.14 |
9 |
A' |
875 |
839 |
8.96 |
6.28 |
0.12 |
0.22 |
10 |
A' |
561 |
538 |
5.24 |
0.81 |
0.31 |
0.47 |
11 |
A' |
460 |
441 |
12.68 |
0.84 |
0.63 |
0.77 |
12 |
A" |
3177 |
3045 |
8.09 |
48.19 |
0.75 |
0.86 |
13 |
A" |
1460 |
1400 |
0.64 |
3.03 |
0.75 |
0.86 |
14 |
A" |
1365 |
1308 |
15.67 |
3.94 |
0.75 |
0.86 |
15 |
A" |
1137 |
1090 |
160.92 |
2.12 |
0.75 |
0.86 |
16 |
A" |
941 |
902 |
67.58 |
2.43 |
0.75 |
0.86 |
17 |
A" |
379 |
363 |
0.30 |
0.40 |
0.75 |
0.86 |
18 |
A" |
227 |
217 |
0.05 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13257.3 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 12704.5 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 mPW1PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.185 |
|
|
|
2 |
C |
0.205 |
|
|
|
3 |
H |
-0.298 |
|
|
|
4 |
F |
-0.460 |
|
|
|
5 |
F |
-0.460 |
|
|
|
6 |
H |
-0.064 |
|
|
|
7 |
H |
-0.054 |
|
|
|
8 |
H |
-0.054 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.374 |
2.305 |
0.000 |
2.335 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.517 |
0.504 |
0.000 |
y |
0.504 |
-22.968 |
0.000 |
z |
0.000 |
0.000 |
-25.523 |
|
Traceless |
| x | y | z |
x |
2.729 |
0.504 |
0.000 |
y |
0.504 |
0.552 |
0.000 |
z |
0.000 |
0.000 |
-3.281 |
|
Polar |
3z2-r2 | -6.561 |
x2-y2 | 1.451 |
xy | 0.504 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.321 |
-0.201 |
0.000 |
y |
-0.201 |
4.380 |
0.000 |
z |
0.000 |
0.000 |
4.357 |
<r2> (average value of r
2) Å
2
<r2> |
72.358 |
(<r2>)1/2 |
8.506 |