Vibrational Frequencies calculated at B3LYP/6-31G**
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 |
3806 |
3657 |
26.00 |
78.89 |
0.29 |
0.45 |
2 |
A |
3112 |
2990 |
51.17 |
71.78 |
0.45 |
0.62 |
3 |
A |
3014 |
2896 |
79.74 |
94.58 |
0.16 |
0.28 |
4 |
A |
1546 |
1485 |
3.14 |
9.95 |
0.73 |
0.84 |
5 |
A |
1473 |
1415 |
50.39 |
7.37 |
0.75 |
0.86 |
6 |
A |
1403 |
1348 |
20.35 |
6.90 |
0.75 |
0.86 |
7 |
A |
1268 |
1219 |
6.12 |
9.41 |
0.72 |
0.83 |
8 |
A |
1148 |
1103 |
132.92 |
3.68 |
0.28 |
0.44 |
9 |
A |
1082 |
1040 |
137.44 |
2.42 |
0.38 |
0.55 |
10 |
A |
1034 |
993 |
95.27 |
2.97 |
0.55 |
0.71 |
11 |
A |
542 |
520 |
39.53 |
1.96 |
0.64 |
0.78 |
12 |
A |
385 |
370 |
117.81 |
5.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9906.9 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 9518.5 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 B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.315 |
|
|
|
2 |
F |
-0.316 |
|
|
|
3 |
O |
-0.504 |
|
|
|
4 |
H |
0.081 |
|
|
|
5 |
H |
0.107 |
|
|
|
6 |
H |
0.316 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.611 |
0.559 |
1.439 |
1.660 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.535 |
1.639 |
-1.878 |
y |
1.639 |
-15.282 |
-1.388 |
z |
-1.878 |
-1.388 |
-15.804 |
|
Traceless |
| x | y | z |
x |
-3.993 |
1.639 |
-1.878 |
y |
1.639 |
2.387 |
-1.388 |
z |
-1.878 |
-1.388 |
1.605 |
|
Polar |
3z2-r2 | 3.210 |
x2-y2 | -4.253 |
xy | 1.639 |
xz | -1.878 |
yz | -1.388 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.441 |
0.236 |
-0.047 |
y |
0.236 |
2.413 |
-0.193 |
z |
-0.047 |
-0.193 |
2.340 |
<r2> (average value of r
2) Å
2
<r2> |
42.447 |
(<r2>)1/2 |
6.515 |