Vibrational Frequencies calculated at wB97X-D/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' |
3286 |
3142 |
1.67 |
40.66 |
0.70 |
0.82 |
2 |
A' |
3217 |
3075 |
7.51 |
121.82 |
0.23 |
0.37 |
3 |
A' |
3184 |
3044 |
1.30 |
53.84 |
0.15 |
0.26 |
4 |
A' |
1742 |
1665 |
113.56 |
26.83 |
0.07 |
0.14 |
5 |
A' |
1422 |
1360 |
4.99 |
3.44 |
0.54 |
0.70 |
6 |
A' |
1345 |
1286 |
1.78 |
15.88 |
0.50 |
0.67 |
7 |
A' |
1194 |
1142 |
106.20 |
1.74 |
0.13 |
0.23 |
8 |
A' |
954 |
912 |
38.20 |
4.40 |
0.37 |
0.54 |
9 |
A' |
495 |
474 |
4.10 |
1.73 |
0.62 |
0.77 |
10 |
A" |
986 |
943 |
23.92 |
1.52 |
0.75 |
0.86 |
11 |
A" |
911 |
871 |
61.01 |
2.29 |
0.75 |
0.86 |
12 |
A" |
744 |
712 |
3.14 |
2.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9740.4 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 9311.9 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.138 |
|
|
|
2 |
C |
-0.305 |
|
|
|
3 |
F |
-0.177 |
|
|
|
4 |
H |
0.094 |
|
|
|
5 |
H |
0.129 |
|
|
|
6 |
H |
0.122 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.056 |
0.797 |
0.000 |
1.323 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.360 |
-0.726 |
0.000 |
y |
-0.726 |
-15.363 |
0.000 |
z |
0.000 |
0.000 |
-18.894 |
|
Traceless |
| x | y | z |
x |
-0.232 |
-0.726 |
0.000 |
y |
-0.726 |
2.764 |
0.000 |
z |
0.000 |
0.000 |
-2.532 |
|
Polar |
3z2-r2 | -5.064 |
x2-y2 | -1.997 |
xy | -0.726 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.790 |
-0.528 |
0.000 |
y |
-0.528 |
3.612 |
0.000 |
z |
0.000 |
0.000 |
2.358 |
<r2> (average value of r
2) Å
2
<r2> |
42.600 |
(<r2>)1/2 |
6.527 |