Vibrational Frequencies calculated at PBE1PBE/6-31G*
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' |
3317 |
3152 |
2.58 |
41.86 |
0.72 |
0.84 |
2 |
A' |
3241 |
3080 |
11.39 |
125.34 |
0.22 |
0.36 |
3 |
A' |
3217 |
3057 |
2.39 |
36.46 |
0.19 |
0.32 |
4 |
A' |
1763 |
1676 |
102.57 |
14.45 |
0.10 |
0.18 |
5 |
A' |
1439 |
1367 |
5.42 |
2.86 |
0.58 |
0.74 |
6 |
A' |
1352 |
1285 |
1.69 |
17.80 |
0.57 |
0.73 |
7 |
A' |
1212 |
1152 |
97.93 |
2.81 |
0.11 |
0.20 |
8 |
A' |
961 |
913 |
26.20 |
4.71 |
0.41 |
0.59 |
9 |
A' |
486 |
462 |
3.59 |
1.47 |
0.67 |
0.80 |
10 |
A" |
985 |
936 |
25.99 |
0.72 |
0.75 |
0.86 |
11 |
A" |
878 |
834 |
60.22 |
1.27 |
0.75 |
0.86 |
12 |
A" |
741 |
704 |
0.85 |
8.83 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9795.2 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 9308.4 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.175 |
|
|
|
2 |
C |
-0.448 |
|
|
|
3 |
F |
-0.269 |
|
|
|
4 |
H |
0.168 |
|
|
|
5 |
H |
0.191 |
|
|
|
6 |
H |
0.184 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.962 |
0.764 |
0.000 |
1.228 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.967 |
-0.589 |
0.000 |
y |
-0.589 |
-15.090 |
0.000 |
z |
0.000 |
0.000 |
-18.541 |
|
Traceless |
| x | y | z |
x |
-0.151 |
-0.589 |
0.000 |
y |
-0.589 |
2.664 |
0.000 |
z |
0.000 |
0.000 |
-2.512 |
|
Polar |
3z2-r2 | -5.024 |
x2-y2 | -1.877 |
xy | -0.589 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.360 |
-0.528 |
0.000 |
y |
-0.528 |
3.243 |
0.000 |
z |
0.000 |
0.000 |
1.473 |
<r2> (average value of r
2) Å
2
<r2> |
42.660 |
(<r2>)1/2 |
6.531 |