Vibrational Frequencies calculated at SVWN/6-31G(2df,p)
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' |
3741 |
3685 |
83.82 |
|
|
|
2 |
A' |
1410 |
1389 |
183.61 |
|
|
|
3 |
A' |
1298 |
1278 |
446.04 |
|
|
|
4 |
A' |
1094 |
1078 |
147.82 |
|
|
|
5 |
A' |
918 |
904 |
3.66 |
|
|
|
6 |
A' |
630 |
621 |
4.11 |
|
|
|
7 |
A' |
593 |
584 |
17.29 |
|
|
|
8 |
A' |
433 |
427 |
4.10 |
|
|
|
9 |
A" |
1209 |
1191 |
327.61 |
|
|
|
10 |
A" |
614 |
605 |
3.41 |
|
|
|
11 |
A" |
443 |
436 |
13.91 |
|
|
|
12 |
A" |
182 |
179 |
105.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6282.3 cm
-1
Scaled (by 0.9852) Zero Point Vibrational Energy (zpe) 6189.3 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 SVWN/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.118 |
|
|
|
2 |
O |
-0.377 |
|
|
|
3 |
F |
-0.013 |
|
|
|
4 |
F |
-0.036 |
|
|
|
5 |
F |
-0.036 |
|
|
|
6 |
H |
0.344 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.814 |
-0.395 |
0.000 |
1.856 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.963 |
0.424 |
0.000 |
y |
0.424 |
-27.251 |
0.000 |
z |
0.000 |
0.000 |
-26.451 |
|
Traceless |
| x | y | z |
x |
5.887 |
0.424 |
0.000 |
y |
0.424 |
-3.544 |
0.000 |
z |
0.000 |
0.000 |
-2.344 |
|
Polar |
3z2-r2 | -4.687 |
x2-y2 | 6.287 |
xy | 0.424 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.118 |
-0.001 |
0.000 |
y |
-0.001 |
2.735 |
0.000 |
z |
0.000 |
0.000 |
2.602 |
<r2> (average value of r
2) Å
2
<r2> |
81.004 |
(<r2>)1/2 |
9.000 |