Vibrational Frequencies calculated at wB97X-D/6-31+G**
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' |
3306 |
3149 |
1.86 |
40.97 |
0.70 |
0.82 |
2 |
A' |
3250 |
3095 |
6.95 |
109.97 |
0.28 |
0.43 |
3 |
A' |
3203 |
3051 |
0.93 |
64.85 |
0.17 |
0.28 |
4 |
A' |
1747 |
1663 |
116.92 |
42.34 |
0.05 |
0.09 |
5 |
A' |
1422 |
1355 |
5.83 |
4.65 |
0.43 |
0.60 |
6 |
A' |
1343 |
1279 |
1.08 |
17.39 |
0.46 |
0.63 |
7 |
A' |
1183 |
1127 |
119.70 |
2.70 |
0.18 |
0.31 |
8 |
A' |
947 |
902 |
43.66 |
4.93 |
0.43 |
0.60 |
9 |
A' |
489 |
466 |
3.98 |
2.02 |
0.68 |
0.81 |
10 |
A" |
975 |
929 |
35.10 |
1.80 |
0.75 |
0.86 |
11 |
A" |
912 |
868 |
70.76 |
3.94 |
0.75 |
0.86 |
12 |
A" |
732 |
698 |
4.28 |
1.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9755.0 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 9289.7 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.132 |
|
|
|
2 |
C |
-0.345 |
|
|
|
3 |
F |
-0.292 |
|
|
|
4 |
H |
0.163 |
|
|
|
5 |
H |
0.177 |
|
|
|
6 |
H |
0.166 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.286 |
0.908 |
0.000 |
1.574 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.642 |
-0.880 |
0.000 |
y |
-0.880 |
-15.384 |
0.000 |
z |
0.000 |
0.000 |
-19.270 |
|
Traceless |
| x | y | z |
x |
-0.314 |
-0.880 |
0.000 |
y |
-0.880 |
3.072 |
0.000 |
z |
0.000 |
0.000 |
-2.757 |
|
Polar |
3z2-r2 | -5.514 |
x2-y2 | -2.257 |
xy | -0.880 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.905 |
-0.595 |
0.000 |
y |
-0.595 |
3.552 |
0.000 |
z |
0.000 |
0.000 |
2.622 |
<r2> (average value of r
2) Å
2
<r2> |
43.086 |
(<r2>)1/2 |
6.564 |