Vibrational Frequencies calculated at TPSSh/STO-3G
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 |
3656 |
3656 |
40.80 |
42.43 |
0.29 |
0.45 |
2 |
A |
3276 |
3276 |
16.35 |
38.12 |
0.60 |
0.75 |
3 |
A |
3142 |
3142 |
37.89 |
42.65 |
0.19 |
0.31 |
4 |
A |
1640 |
1640 |
2.43 |
12.56 |
0.74 |
0.85 |
5 |
A |
1572 |
1572 |
23.03 |
14.40 |
0.68 |
0.81 |
6 |
A |
1486 |
1486 |
22.85 |
3.64 |
0.74 |
0.85 |
7 |
A |
1285 |
1285 |
2.71 |
8.29 |
0.71 |
0.83 |
8 |
A |
1160 |
1160 |
50.43 |
2.83 |
0.57 |
0.73 |
9 |
A |
1093 |
1093 |
12.14 |
5.38 |
0.28 |
0.44 |
10 |
A |
1028 |
1028 |
30.32 |
0.90 |
0.53 |
0.70 |
11 |
A |
488 |
488 |
25.21 |
1.70 |
0.68 |
0.81 |
12 |
A |
374 |
374 |
54.94 |
8.67 |
0.75 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 10099.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10099.3 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 TPSSh/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.047 |
|
|
|
2 |
F |
-0.102 |
|
|
|
3 |
O |
-0.232 |
|
|
|
4 |
H |
0.054 |
|
|
|
5 |
H |
0.069 |
|
|
|
6 |
H |
0.164 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.063 |
0.253 |
1.098 |
1.129 |
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 |
1.526 |
0.187 |
-0.083 |
y |
0.187 |
1.407 |
-0.283 |
z |
-0.083 |
-0.283 |
1.249 |
<r2> (average value of r
2) Å
2
<r2> |
43.956 |
(<r2>)1/2 |
6.630 |