Vibrational Frequencies calculated at wB97X-D/cc-pVQZ
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' |
3145 |
3145 |
30.76 |
|
|
|
2 |
A' |
3138 |
3138 |
40.77 |
|
|
|
3 |
A' |
3060 |
3060 |
24.80 |
|
|
|
4 |
A' |
3059 |
3059 |
9.52 |
|
|
|
5 |
A' |
1516 |
1516 |
9.57 |
|
|
|
6 |
A' |
1488 |
1488 |
5.05 |
|
|
|
7 |
A' |
1423 |
1423 |
19.37 |
|
|
|
8 |
A' |
1372 |
1372 |
10.79 |
|
|
|
9 |
A' |
1206 |
1206 |
11.30 |
|
|
|
10 |
A' |
1166 |
1166 |
59.48 |
|
|
|
11 |
A' |
958 |
958 |
45.64 |
|
|
|
12 |
A' |
834 |
834 |
10.79 |
|
|
|
13 |
A' |
491 |
491 |
3.02 |
|
|
|
14 |
A' |
360 |
360 |
1.10 |
|
|
|
15 |
A' |
244 |
244 |
0.07 |
|
|
|
16 |
A" |
3142 |
3142 |
16.05 |
|
|
|
17 |
A" |
3132 |
3132 |
0.39 |
|
|
|
18 |
A" |
3055 |
3055 |
13.32 |
|
|
|
19 |
A" |
1491 |
1491 |
0.04 |
|
|
|
20 |
A" |
1479 |
1479 |
0.02 |
|
|
|
21 |
A" |
1424 |
1424 |
31.97 |
|
|
|
22 |
A" |
1384 |
1384 |
0.05 |
|
|
|
23 |
A" |
1173 |
1173 |
14.55 |
|
|
|
24 |
A" |
954 |
954 |
0.15 |
|
|
|
25 |
A" |
934 |
934 |
0.46 |
|
|
|
26 |
A" |
418 |
418 |
6.46 |
|
|
|
27 |
A" |
192 |
192 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21118.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21118.0 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/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.330 |
|
|
|
2 |
F |
-0.291 |
|
|
|
3 |
H |
-0.050 |
|
|
|
4 |
C |
0.003 |
|
|
|
5 |
C |
0.003 |
|
|
|
6 |
H |
-0.013 |
|
|
|
7 |
H |
-0.013 |
|
|
|
8 |
H |
0.012 |
|
|
|
9 |
H |
0.012 |
|
|
|
10 |
H |
0.003 |
|
|
|
11 |
H |
0.003 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.502 |
-1.205 |
0.000 |
1.926 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.920 |
1.587 |
0.000 |
y |
1.587 |
-26.420 |
0.000 |
z |
0.000 |
0.000 |
-24.600 |
|
Traceless |
| x | y | z |
x |
-0.410 |
1.587 |
0.000 |
y |
1.587 |
-1.160 |
0.000 |
z |
0.000 |
0.000 |
1.570 |
|
Polar |
3z2-r2 | 3.140 |
x2-y2 | 0.500 |
xy | 1.587 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.581 |
-0.086 |
0.000 |
y |
-0.086 |
5.709 |
0.000 |
z |
0.000 |
0.000 |
6.326 |
<r2> (average value of r
2) Å
2
<r2> |
85.355 |
(<r2>)1/2 |
9.239 |