Vibrational Frequencies calculated at PBEPBE/daug-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 |
A |
3039 |
3039 |
16.42 |
37.99 |
0.70 |
0.82 |
2 |
A |
2992 |
2992 |
24.85 |
87.21 |
0.30 |
0.46 |
3 |
A |
2978 |
2978 |
14.70 |
154.31 |
0.05 |
0.10 |
4 |
A |
1432 |
1432 |
5.57 |
4.26 |
0.71 |
0.83 |
5 |
A |
1382 |
1382 |
10.97 |
1.59 |
0.65 |
0.78 |
6 |
A |
1331 |
1331 |
13.19 |
2.55 |
0.74 |
0.85 |
7 |
A |
1281 |
1281 |
8.00 |
1.62 |
0.75 |
0.86 |
8 |
A |
1217 |
1217 |
10.06 |
3.67 |
0.68 |
0.81 |
9 |
A |
1102 |
1102 |
82.32 |
4.35 |
0.47 |
0.64 |
10 |
A |
1087 |
1087 |
4.30 |
1.56 |
0.23 |
0.38 |
11 |
A |
1050 |
1050 |
251.32 |
0.48 |
0.39 |
0.56 |
12 |
A |
1030 |
1030 |
39.52 |
6.70 |
0.42 |
0.59 |
13 |
A |
869 |
869 |
39.11 |
4.55 |
0.25 |
0.41 |
14 |
A |
553 |
553 |
2.82 |
2.21 |
0.23 |
0.37 |
15 |
A |
457 |
457 |
16.57 |
0.61 |
0.73 |
0.85 |
16 |
A |
408 |
408 |
4.28 |
1.51 |
0.40 |
0.57 |
17 |
A |
233 |
233 |
7.24 |
0.08 |
0.51 |
0.67 |
18 |
A |
111 |
111 |
7.31 |
0.05 |
0.69 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 11276.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11276.0 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 PBEPBE/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.055 |
|
|
|
2 |
C |
1.236 |
|
|
|
3 |
F |
-0.779 |
|
|
|
4 |
F |
-0.666 |
|
|
|
5 |
F |
-0.671 |
|
|
|
6 |
H |
0.226 |
|
|
|
7 |
H |
0.221 |
|
|
|
8 |
H |
0.489 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.288 |
-1.410 |
0.338 |
1.479 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.742 |
1.629 |
1.510 |
y |
1.629 |
-28.372 |
0.505 |
z |
1.510 |
0.505 |
-25.330 |
|
Traceless |
| x | y | z |
x |
-5.891 |
1.629 |
1.510 |
y |
1.629 |
0.664 |
0.505 |
z |
1.510 |
0.505 |
5.227 |
|
Polar |
3z2-r2 | 10.453 |
x2-y2 | -4.370 |
xy | 1.629 |
xz | 1.510 |
yz | 0.505 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.062 |
-0.041 |
-0.003 |
y |
-0.041 |
4.862 |
0.071 |
z |
-0.003 |
0.071 |
4.570 |
<r2> (average value of r
2) Å
2
<r2> |
113.455 |
(<r2>)1/2 |
10.652 |