Vibrational Frequencies calculated at PBEPBEultrafine/6-31+G**
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 |
3704 |
3661 |
35.88 |
79.38 |
0.23 |
0.37 |
2 |
A |
3073 |
3038 |
28.89 |
74.16 |
0.52 |
0.69 |
3 |
A |
2971 |
2937 |
60.71 |
112.04 |
0.14 |
0.24 |
4 |
A |
1474 |
1457 |
3.01 |
7.37 |
0.74 |
0.85 |
5 |
A |
1386 |
1370 |
33.48 |
6.64 |
0.74 |
0.85 |
6 |
A |
1345 |
1330 |
8.07 |
4.26 |
0.68 |
0.81 |
7 |
A |
1209 |
1195 |
4.13 |
6.23 |
0.65 |
0.79 |
8 |
A |
1113 |
1100 |
140.83 |
4.21 |
0.16 |
0.28 |
9 |
A |
1026 |
1015 |
88.67 |
1.16 |
0.46 |
0.63 |
10 |
A |
932 |
921 |
194.16 |
4.56 |
0.40 |
0.57 |
11 |
A |
520 |
514 |
44.09 |
1.39 |
0.55 |
0.71 |
12 |
A |
405 |
400 |
121.37 |
2.66 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 9578.1 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 9468.9 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.105 |
|
|
|
2 |
F |
-0.308 |
|
|
|
3 |
O |
-0.448 |
|
|
|
4 |
H |
0.141 |
|
|
|
5 |
H |
0.158 |
|
|
|
6 |
H |
0.352 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.888 |
0.836 |
1.566 |
1.985 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.778 |
1.910 |
-2.116 |
y |
1.910 |
-16.104 |
-1.521 |
z |
-2.116 |
-1.521 |
-16.338 |
|
Traceless |
| x | y | z |
x |
-4.557 |
1.910 |
-2.116 |
y |
1.910 |
2.454 |
-1.521 |
z |
-2.116 |
-1.521 |
2.103 |
|
Polar |
3z2-r2 | 4.205 |
x2-y2 | -4.674 |
xy | 1.910 |
xz | -2.116 |
yz | -1.521 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.338 |
0.144 |
-0.027 |
y |
0.144 |
3.001 |
-0.043 |
z |
-0.027 |
-0.043 |
2.809 |
<r2> (average value of r
2) Å
2
<r2> |
43.684 |
(<r2>)1/2 |
6.609 |