Vibrational Frequencies calculated at PBEPBEultrafine/6-311G*
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 |
3651 |
3613 |
11.70 |
85.88 |
0.32 |
0.48 |
2 |
A |
3048 |
3017 |
48.61 |
79.74 |
0.45 |
0.62 |
3 |
A |
2939 |
2908 |
85.74 |
107.28 |
0.17 |
0.29 |
4 |
A |
1487 |
1471 |
3.16 |
8.29 |
0.73 |
0.85 |
5 |
A |
1423 |
1408 |
46.10 |
8.27 |
0.75 |
0.86 |
6 |
A |
1376 |
1362 |
9.92 |
6.04 |
0.75 |
0.86 |
7 |
A |
1230 |
1217 |
6.41 |
8.75 |
0.72 |
0.83 |
8 |
A |
1114 |
1102 |
129.07 |
2.96 |
0.26 |
0.42 |
9 |
A |
1049 |
1039 |
91.69 |
1.90 |
0.51 |
0.68 |
10 |
A |
962 |
952 |
163.90 |
3.06 |
0.55 |
0.71 |
11 |
A |
540 |
534 |
59.00 |
2.25 |
0.62 |
0.77 |
12 |
A |
420 |
416 |
109.74 |
5.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9619.4 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 9519.4 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 PBEPBEultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.019 |
|
|
|
2 |
F |
-0.251 |
|
|
|
3 |
O |
-0.490 |
|
|
|
4 |
H |
0.178 |
|
|
|
5 |
H |
0.201 |
|
|
|
6 |
H |
0.380 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.751 |
0.571 |
1.532 |
1.800 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.008 |
1.739 |
-2.013 |
y |
1.739 |
-15.609 |
-1.471 |
z |
-2.013 |
-1.471 |
-15.978 |
|
Traceless |
| x | y | z |
x |
-4.214 |
1.739 |
-2.013 |
y |
1.739 |
2.383 |
-1.471 |
z |
-2.013 |
-1.471 |
1.831 |
|
Polar |
3z2-r2 | 3.662 |
x2-y2 | -4.398 |
xy | 1.739 |
xz | -2.013 |
yz | -1.471 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.653 |
0.240 |
-0.052 |
y |
0.240 |
2.527 |
-0.173 |
z |
-0.052 |
-0.173 |
2.400 |
<r2> (average value of r
2) Å
2
<r2> |
43.069 |
(<r2>)1/2 |
6.563 |