Vibrational Frequencies calculated at PBEPBE/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' |
3505 |
3202 |
0.46 |
29.12 |
0.75 |
0.85 |
2 |
A' |
3349 |
3060 |
21.22 |
46.49 |
0.12 |
0.22 |
3 |
A' |
3273 |
2991 |
6.67 |
31.34 |
0.43 |
0.60 |
4 |
A' |
1786 |
1632 |
50.10 |
2.94 |
0.17 |
0.30 |
5 |
A' |
1520 |
1389 |
2.49 |
5.96 |
0.74 |
0.85 |
6 |
A' |
1368 |
1250 |
0.50 |
18.17 |
0.56 |
0.72 |
7 |
A' |
1246 |
1138 |
20.97 |
2.91 |
0.11 |
0.20 |
8 |
A' |
994 |
908 |
4.81 |
4.80 |
0.45 |
0.62 |
9 |
A' |
474 |
433 |
0.98 |
1.27 |
0.64 |
0.78 |
10 |
A" |
994 |
909 |
14.04 |
0.00 |
0.75 |
0.86 |
11 |
A" |
839 |
766 |
28.94 |
0.26 |
0.75 |
0.86 |
12 |
A" |
697 |
637 |
0.62 |
4.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10022.6 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 9156.7 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.004 |
|
|
|
2 |
C |
-0.209 |
|
|
|
3 |
F |
-0.033 |
|
|
|
4 |
H |
0.079 |
|
|
|
5 |
H |
0.082 |
|
|
|
6 |
H |
0.085 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.064 |
0.359 |
0.000 |
0.365 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.630 |
-0.165 |
0.000 |
y |
-0.165 |
-14.557 |
0.000 |
z |
0.000 |
0.000 |
-16.621 |
|
Traceless |
| x | y | z |
x |
-0.041 |
-0.165 |
0.000 |
y |
-0.165 |
1.569 |
0.000 |
z |
0.000 |
0.000 |
-1.528 |
|
Polar |
3z2-r2 | -3.056 |
x2-y2 | -1.073 |
xy | -0.165 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.948 |
-0.251 |
0.000 |
y |
-0.251 |
1.875 |
0.000 |
z |
0.000 |
0.000 |
0.418 |
<r2> (average value of r
2) Å
2
<r2> |
43.648 |
(<r2>)1/2 |
6.607 |