Vibrational Frequencies calculated at TPSSh/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 |
A1 |
3063 |
2966 |
0.92 |
|
|
|
2 |
A1 |
1430 |
1385 |
66.42 |
|
|
|
3 |
A1 |
1276 |
1236 |
169.81 |
|
|
|
4 |
A1 |
822 |
796 |
4.79 |
|
|
|
5 |
A1 |
587 |
569 |
20.13 |
|
|
|
6 |
A2 |
222 |
215 |
0.00 |
|
|
|
7 |
E |
3148 |
3048 |
6.08 |
|
|
|
7 |
E |
3148 |
3048 |
6.08 |
|
|
|
8 |
E |
1494 |
1447 |
0.36 |
|
|
|
8 |
E |
1494 |
1447 |
0.36 |
|
|
|
9 |
E |
1218 |
1180 |
220.58 |
|
|
|
9 |
E |
1218 |
1180 |
220.48 |
|
|
|
10 |
E |
965 |
935 |
72.66 |
|
|
|
10 |
E |
965 |
935 |
72.65 |
|
|
|
11 |
E |
527 |
510 |
0.54 |
|
|
|
11 |
E |
527 |
510 |
0.54 |
|
|
|
12 |
E |
352 |
340 |
0.55 |
|
|
|
12 |
E |
352 |
340 |
0.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11403.5 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 11042.0 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 TPSSh/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.240 |
|
|
|
2 |
C |
0.474 |
|
|
|
3 |
H |
0.094 |
|
|
|
4 |
H |
0.094 |
|
|
|
5 |
H |
0.094 |
|
|
|
6 |
F |
-0.172 |
|
|
|
7 |
F |
-0.172 |
|
|
|
8 |
F |
-0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.242 |
2.242 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.933 |
0.000 |
0.000 |
y |
0.000 |
3.933 |
0.000 |
z |
0.000 |
0.000 |
4.093 |
<r2> (average value of r
2) Å
2
<r2> |
93.469 |
(<r2>)1/2 |
9.668 |