Vibrational Frequencies calculated at PBEPBEultrafine/daug-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 |
3683 |
3683 |
35.43 |
86.55 |
0.18 |
0.31 |
2 |
A |
3061 |
3061 |
26.87 |
70.81 |
0.51 |
0.67 |
3 |
A |
2965 |
2965 |
55.18 |
129.87 |
0.09 |
0.17 |
4 |
A |
1441 |
1441 |
2.26 |
4.17 |
0.74 |
0.85 |
5 |
A |
1367 |
1367 |
31.55 |
3.10 |
0.54 |
0.70 |
6 |
A |
1334 |
1334 |
3.20 |
2.04 |
0.41 |
0.58 |
7 |
A |
1198 |
1198 |
4.67 |
3.83 |
0.53 |
0.70 |
8 |
A |
1104 |
1104 |
130.35 |
4.92 |
0.11 |
0.20 |
9 |
A |
1019 |
1019 |
72.61 |
1.02 |
0.19 |
0.32 |
10 |
A |
921 |
921 |
183.88 |
4.38 |
0.40 |
0.57 |
11 |
A |
512 |
512 |
26.85 |
1.13 |
0.47 |
0.64 |
12 |
A |
389 |
389 |
100.08 |
2.11 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 9496.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9496.6 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 PBEPBEultrafine/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.603 |
|
|
|
2 |
F |
-0.603 |
|
|
|
3 |
O |
-0.695 |
|
|
|
4 |
H |
-0.314 |
|
|
|
5 |
H |
-0.291 |
|
|
|
6 |
H |
0.300 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.918 |
0.844 |
1.418 |
1.888 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.416 |
1.757 |
-1.967 |
y |
1.757 |
-16.340 |
-1.407 |
z |
-1.967 |
-1.407 |
-16.301 |
|
Traceless |
| x | y | z |
x |
-4.095 |
1.757 |
-1.967 |
y |
1.757 |
2.019 |
-1.407 |
z |
-1.967 |
-1.407 |
2.076 |
|
Polar |
3z2-r2 | 4.153 |
x2-y2 | -4.076 |
xy | 1.757 |
xz | -1.967 |
yz | -1.407 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.860 |
0.126 |
-0.041 |
y |
0.126 |
3.508 |
-0.048 |
z |
-0.041 |
-0.048 |
3.293 |
<r2> (average value of r
2) Å
2
<r2> |
43.732 |
(<r2>)1/2 |
6.613 |