Vibrational Frequencies calculated at B3LYPultrafine/daug-cc-pVTZ
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' |
3257 |
3257 |
1.54 |
40.05 |
0.67 |
0.80 |
2 |
A' |
3197 |
3197 |
5.20 |
113.84 |
0.23 |
0.37 |
3 |
A' |
3163 |
3163 |
1.08 |
67.80 |
0.10 |
0.19 |
4 |
A' |
1706 |
1706 |
110.50 |
43.28 |
0.03 |
0.05 |
5 |
A' |
1415 |
1415 |
5.13 |
5.44 |
0.24 |
0.39 |
6 |
A' |
1334 |
1334 |
1.68 |
17.28 |
0.35 |
0.51 |
7 |
A' |
1165 |
1165 |
101.15 |
2.03 |
0.22 |
0.36 |
8 |
A' |
937 |
937 |
48.69 |
5.03 |
0.29 |
0.45 |
9 |
A' |
487 |
487 |
3.94 |
1.45 |
0.54 |
0.70 |
10 |
A" |
965 |
965 |
31.41 |
1.19 |
0.75 |
0.86 |
11 |
A" |
899 |
899 |
50.71 |
3.69 |
0.75 |
0.86 |
12 |
A" |
730 |
730 |
4.72 |
0.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9627.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9627.9 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 B3LYPultrafine/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.208 |
|
|
|
2 |
C |
-1.420 |
|
|
|
3 |
F |
-0.809 |
|
|
|
4 |
H |
0.997 |
|
|
|
5 |
H |
0.614 |
|
|
|
6 |
H |
0.409 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.179 |
0.789 |
0.000 |
1.418 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.802 |
-0.887 |
0.000 |
y |
-0.887 |
-15.764 |
0.000 |
z |
0.000 |
0.000 |
-19.242 |
|
Traceless |
| x | y | z |
x |
-0.299 |
-0.887 |
0.000 |
y |
-0.887 |
2.758 |
0.000 |
z |
0.000 |
0.000 |
-2.460 |
|
Polar |
3z2-r2 | -4.919 |
x2-y2 | -2.038 |
xy | -0.887 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.226 |
-0.442 |
0.000 |
y |
-0.442 |
4.080 |
0.000 |
z |
0.000 |
0.000 |
3.326 |
<r2> (average value of r
2) Å
2
<r2> |
43.103 |
(<r2>)1/2 |
6.565 |