Vibrational Frequencies calculated at B97D3/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' |
3213 |
3168 |
4.32 |
44.69 |
0.71 |
0.83 |
2 |
A' |
3138 |
3094 |
9.91 |
148.54 |
0.21 |
0.35 |
3 |
A' |
3116 |
3073 |
2.49 |
45.05 |
0.18 |
0.30 |
4 |
A' |
1666 |
1642 |
102.48 |
20.90 |
0.06 |
0.11 |
5 |
A' |
1385 |
1366 |
4.38 |
4.02 |
0.48 |
0.65 |
6 |
A' |
1309 |
1290 |
2.07 |
15.43 |
0.51 |
0.68 |
7 |
A' |
1141 |
1125 |
92.78 |
1.69 |
0.18 |
0.30 |
8 |
A' |
915 |
903 |
41.83 |
4.86 |
0.36 |
0.53 |
9 |
A' |
478 |
472 |
3.69 |
1.77 |
0.61 |
0.76 |
10 |
A" |
937 |
924 |
32.49 |
0.70 |
0.75 |
0.86 |
11 |
A" |
847 |
835 |
43.81 |
1.85 |
0.75 |
0.86 |
12 |
A" |
714 |
704 |
3.38 |
2.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9429.6 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 9297.6 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 B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.124 |
|
|
|
2 |
C |
-0.273 |
|
|
|
3 |
F |
-0.166 |
|
|
|
4 |
H |
0.083 |
|
|
|
5 |
H |
0.117 |
|
|
|
6 |
H |
0.115 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.007 |
0.752 |
0.000 |
1.257 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.409 |
-0.672 |
0.000 |
y |
-0.672 |
-15.545 |
0.000 |
z |
0.000 |
0.000 |
-18.904 |
|
Traceless |
| x | y | z |
x |
-0.185 |
-0.672 |
0.000 |
y |
-0.672 |
2.612 |
0.000 |
z |
0.000 |
0.000 |
-2.427 |
|
Polar |
3z2-r2 | -4.854 |
x2-y2 | -1.864 |
xy | -0.672 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.950 |
-0.495 |
0.000 |
y |
-0.495 |
3.736 |
0.000 |
z |
0.000 |
0.000 |
2.397 |
<r2> (average value of r
2) Å
2
<r2> |
43.227 |
(<r2>)1/2 |
6.575 |