Vibrational Frequencies calculated at PBE1PBE/6-311G**
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' |
3288 |
3155 |
1.76 |
42.32 |
0.71 |
0.83 |
2 |
A' |
3217 |
3086 |
9.10 |
123.37 |
0.26 |
0.41 |
3 |
A' |
3185 |
3056 |
1.42 |
51.60 |
0.18 |
0.31 |
4 |
A' |
1738 |
1667 |
110.97 |
21.49 |
0.07 |
0.14 |
5 |
A' |
1408 |
1351 |
4.89 |
2.84 |
0.54 |
0.71 |
6 |
A' |
1332 |
1278 |
2.38 |
15.73 |
0.57 |
0.72 |
7 |
A' |
1189 |
1140 |
110.80 |
1.79 |
0.18 |
0.30 |
8 |
A' |
947 |
909 |
33.25 |
4.26 |
0.40 |
0.57 |
9 |
A' |
485 |
465 |
4.06 |
1.83 |
0.67 |
0.81 |
10 |
A" |
979 |
939 |
31.82 |
1.21 |
0.75 |
0.86 |
11 |
A" |
887 |
851 |
60.20 |
2.07 |
0.75 |
0.86 |
12 |
A" |
740 |
710 |
2.25 |
4.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9696.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9302.9 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 PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.124 |
|
|
|
2 |
C |
-0.308 |
|
|
|
3 |
F |
-0.210 |
|
|
|
4 |
H |
0.117 |
|
|
|
5 |
H |
0.142 |
|
|
|
6 |
H |
0.135 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.070 |
0.829 |
0.000 |
1.353 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.369 |
-0.665 |
0.000 |
y |
-0.665 |
-15.291 |
0.000 |
z |
0.000 |
0.000 |
-18.901 |
|
Traceless |
| x | y | z |
x |
-0.273 |
-0.665 |
0.000 |
y |
-0.665 |
2.843 |
0.000 |
z |
0.000 |
0.000 |
-2.571 |
|
Polar |
3z2-r2 | -5.141 |
x2-y2 | -2.077 |
xy | -0.665 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.536 |
-0.563 |
0.000 |
y |
-0.563 |
3.360 |
0.000 |
z |
0.000 |
0.000 |
1.908 |
<r2> (average value of r
2) Å
2
<r2> |
42.727 |
(<r2>)1/2 |
6.537 |