Vibrational Frequencies calculated at B3LYP/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' |
3166 |
3060 |
6.59 |
|
|
|
2 |
A' |
3059 |
2956 |
0.81 |
|
|
|
3 |
A' |
1928 |
1863 |
290.72 |
|
|
|
4 |
A' |
1488 |
1438 |
15.58 |
|
|
|
5 |
A' |
1416 |
1368 |
42.08 |
|
|
|
6 |
A' |
1203 |
1162 |
197.07 |
|
|
|
7 |
A' |
1009 |
975 |
49.57 |
|
|
|
8 |
A' |
831 |
803 |
61.39 |
|
|
|
9 |
A' |
600 |
580 |
17.90 |
|
|
|
10 |
A' |
411 |
398 |
0.11 |
|
|
|
11 |
A" |
3116 |
3011 |
4.34 |
|
|
|
12 |
A" |
1490 |
1440 |
10.28 |
|
|
|
13 |
A" |
1079 |
1042 |
10.52 |
|
|
|
14 |
A" |
571 |
552 |
5.68 |
|
|
|
15 |
A" |
138 |
133 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10752.1 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 10389.7 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 B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.433 |
|
|
0.790 |
2 |
C |
-0.697 |
|
|
-0.526 |
3 |
O |
-0.263 |
|
|
-0.467 |
4 |
F |
-0.219 |
|
|
-0.278 |
5 |
H |
0.246 |
|
|
0.152 |
6 |
H |
0.249 |
|
|
0.164 |
7 |
H |
0.249 |
|
|
0.164 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.690 |
-2.300 |
0.000 |
2.854 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
1.709 |
-2.314 |
0.000 |
2.877 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.928 |
-1.388 |
0.000 |
y |
-1.388 |
-24.892 |
0.000 |
z |
0.000 |
0.000 |
-21.239 |
|
Traceless |
| x | y | z |
x |
0.137 |
-1.388 |
0.000 |
y |
-1.388 |
-2.808 |
0.000 |
z |
0.000 |
0.000 |
2.671 |
|
Polar |
3z2-r2 | 5.341 |
x2-y2 | 1.964 |
xy | -1.388 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.606 |
0.002 |
0.000 |
y |
0.002 |
4.364 |
0.000 |
z |
0.000 |
0.000 |
2.744 |
<r2> (average value of r
2) Å
2
<r2> |
68.299 |
(<r2>)1/2 |
8.264 |