Vibrational Frequencies calculated at wB97X-D/3-21G*
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 |
3143 |
4.38 |
|
|
|
2 |
A' |
1881 |
1782 |
54.61 |
|
|
|
3 |
A' |
1427 |
1353 |
71.37 |
|
|
|
4 |
A' |
1317 |
1248 |
121.92 |
|
|
|
5 |
A' |
1197 |
1135 |
112.94 |
|
|
|
6 |
A' |
939 |
890 |
41.10 |
|
|
|
7 |
A' |
614 |
582 |
2.25 |
|
|
|
8 |
A' |
473 |
449 |
2.70 |
|
|
|
9 |
A' |
232 |
220 |
5.29 |
|
|
|
10 |
A" |
887 |
841 |
43.30 |
|
|
|
11 |
A" |
609 |
578 |
0.89 |
|
|
|
12 |
A" |
313 |
297 |
7.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6603.6 cm
-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 6258.9 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 wB97X-D/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.549 |
|
|
|
2 |
C |
0.012 |
|
|
|
3 |
F |
-0.269 |
|
|
|
4 |
F |
-0.276 |
|
|
|
5 |
F |
-0.275 |
|
|
|
6 |
H |
0.259 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.365 |
0.119 |
0.000 |
1.370 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.302 |
1.045 |
0.000 |
y |
1.045 |
-29.224 |
0.000 |
z |
0.000 |
0.000 |
-25.306 |
|
Traceless |
| x | y | z |
x |
2.963 |
1.045 |
0.000 |
y |
1.045 |
-4.420 |
0.000 |
z |
0.000 |
0.000 |
1.457 |
|
Polar |
3z2-r2 | 2.914 |
x2-y2 | 4.922 |
xy | 1.045 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.068 |
0.555 |
0.000 |
y |
0.555 |
3.952 |
0.000 |
z |
0.000 |
0.000 |
1.078 |
<r2> (average value of r
2) Å
2
<r2> |
105.935 |
(<r2>)1/2 |
10.292 |