Vibrational Frequencies calculated at BLYP/daug-cc-pVDZ
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 |
3645 |
3645 |
33.55 |
88.56 |
0.19 |
0.32 |
2 |
A |
3058 |
3058 |
26.06 |
70.71 |
0.51 |
0.68 |
3 |
A |
2963 |
2963 |
53.07 |
128.02 |
0.10 |
0.17 |
4 |
A |
1449 |
1449 |
2.18 |
4.19 |
0.74 |
0.85 |
5 |
A |
1368 |
1368 |
30.81 |
3.02 |
0.56 |
0.72 |
6 |
A |
1335 |
1335 |
4.66 |
2.13 |
0.40 |
0.57 |
7 |
A |
1196 |
1196 |
6.71 |
3.72 |
0.54 |
0.70 |
8 |
A |
1072 |
1072 |
105.27 |
6.21 |
0.11 |
0.20 |
9 |
A |
1018 |
1018 |
81.44 |
0.56 |
0.31 |
0.47 |
10 |
A |
879 |
879 |
200.73 |
4.75 |
0.39 |
0.57 |
11 |
A |
502 |
502 |
26.94 |
1.25 |
0.46 |
0.63 |
12 |
A |
386 |
386 |
100.41 |
2.25 |
0.71 |
0.83 |
Unscaled Zero Point Vibrational Energy (zpe) 9436.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9436.1 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/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.900 |
|
|
|
2 |
F |
-0.610 |
|
|
|
3 |
O |
-0.612 |
|
|
|
4 |
H |
-0.487 |
|
|
|
5 |
H |
-0.456 |
|
|
|
6 |
H |
0.265 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.962 |
0.919 |
1.429 |
1.953 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.709 |
1.795 |
-1.985 |
y |
1.795 |
-16.405 |
-1.405 |
z |
-1.985 |
-1.405 |
-16.412 |
|
Traceless |
| x | y | z |
x |
-4.301 |
1.795 |
-1.985 |
y |
1.795 |
2.156 |
-1.405 |
z |
-1.985 |
-1.405 |
2.145 |
|
Polar |
3z2-r2 | 4.290 |
x2-y2 | -4.304 |
xy | 1.795 |
xz | -1.985 |
yz | -1.405 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.932 |
0.123 |
-0.044 |
y |
0.123 |
3.540 |
-0.051 |
z |
-0.044 |
-0.051 |
3.314 |
<r2> (average value of r
2) Å
2
<r2> |
44.254 |
(<r2>)1/2 |
6.652 |