Vibrational Frequencies calculated at wB97X-D/CEP-121G
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' |
3282 |
3282 |
8.55 |
32.28 |
0.68 |
0.81 |
2 |
A' |
3227 |
3227 |
10.64 |
107.93 |
0.29 |
0.45 |
3 |
A' |
3160 |
3160 |
0.53 |
54.35 |
0.22 |
0.36 |
4 |
A' |
1697 |
1697 |
97.68 |
25.12 |
0.07 |
0.13 |
5 |
A' |
1422 |
1422 |
4.07 |
9.68 |
0.41 |
0.58 |
6 |
A' |
1327 |
1327 |
0.27 |
16.37 |
0.55 |
0.71 |
7 |
A' |
1141 |
1141 |
86.09 |
3.40 |
0.24 |
0.38 |
8 |
A' |
910 |
910 |
49.84 |
8.12 |
0.32 |
0.49 |
9 |
A' |
470 |
470 |
4.53 |
2.90 |
0.71 |
0.83 |
10 |
A" |
976 |
976 |
49.77 |
2.31 |
0.75 |
0.86 |
11 |
A" |
946 |
946 |
77.31 |
2.92 |
0.75 |
0.86 |
12 |
A" |
716 |
716 |
3.30 |
5.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9637.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9637.4 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.098 |
|
|
|
2 |
C |
-0.354 |
|
|
|
3 |
F |
-0.243 |
|
|
|
4 |
H |
0.157 |
|
|
|
5 |
H |
0.176 |
|
|
|
6 |
H |
0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.734 |
1.185 |
0.000 |
2.100 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.779 |
-1.188 |
0.000 |
y |
-1.188 |
-15.179 |
0.000 |
z |
0.000 |
0.000 |
-19.102 |
|
Traceless |
| x | y | z |
x |
-0.638 |
-1.188 |
0.000 |
y |
-1.188 |
3.261 |
0.000 |
z |
0.000 |
0.000 |
-2.623 |
|
Polar |
3z2-r2 | -5.246 |
x2-y2 | -2.600 |
xy | -1.188 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.851 |
-0.554 |
0.000 |
y |
-0.554 |
3.295 |
0.000 |
z |
0.000 |
0.000 |
1.874 |
<r2> (average value of r
2) Å
2
<r2> |
37.978 |
(<r2>)1/2 |
6.163 |