Vibrational Frequencies calculated at BLYP/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 |
3657 |
3638 |
31.81 |
80.81 |
0.23 |
0.38 |
2 |
A |
3070 |
3054 |
29.18 |
73.57 |
0.53 |
0.69 |
3 |
A |
2969 |
2953 |
59.35 |
110.16 |
0.14 |
0.25 |
4 |
A |
1481 |
1473 |
3.07 |
7.21 |
0.74 |
0.85 |
5 |
A |
1390 |
1383 |
32.61 |
6.25 |
0.74 |
0.85 |
6 |
A |
1345 |
1337 |
9.81 |
4.33 |
0.69 |
0.82 |
7 |
A |
1206 |
1200 |
6.24 |
5.97 |
0.66 |
0.79 |
8 |
A |
1079 |
1073 |
110.08 |
5.43 |
0.16 |
0.28 |
9 |
A |
1023 |
1018 |
100.62 |
0.75 |
0.67 |
0.80 |
10 |
A |
892 |
887 |
213.82 |
4.86 |
0.39 |
0.56 |
11 |
A |
510 |
507 |
44.82 |
1.47 |
0.54 |
0.70 |
12 |
A |
400 |
398 |
118.82 |
2.82 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 9510.3 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 9459.9 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.179 |
|
|
|
2 |
F |
-0.329 |
|
|
|
3 |
O |
-0.455 |
|
|
|
4 |
H |
0.123 |
|
|
|
5 |
H |
0.138 |
|
|
|
6 |
H |
0.344 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.921 |
0.902 |
1.570 |
2.031 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.066 |
1.942 |
-2.118 |
y |
1.942 |
-16.163 |
-1.522 |
z |
-2.118 |
-1.522 |
-16.441 |
|
Traceless |
| x | y | z |
x |
-4.765 |
1.942 |
-2.118 |
y |
1.942 |
2.591 |
-1.522 |
z |
-2.118 |
-1.522 |
2.174 |
|
Polar |
3z2-r2 | 4.348 |
x2-y2 | -4.904 |
xy | 1.942 |
xz | -2.118 |
yz | -1.522 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.409 |
0.140 |
-0.028 |
y |
0.140 |
3.030 |
-0.046 |
z |
-0.028 |
-0.046 |
2.824 |
<r2> (average value of r
2) Å
2
<r2> |
44.217 |
(<r2>)1/2 |
6.650 |