Vibrational Frequencies calculated at BLYP/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2968 |
2961 |
46.26 |
121.89 |
0.10 |
0.18 |
2 |
A1 |
1482 |
1478 |
0.91 |
5.46 |
0.74 |
0.85 |
3 |
A1 |
1040 |
1037 |
98.45 |
4.91 |
0.25 |
0.40 |
4 |
A1 |
497 |
495 |
3.87 |
2.43 |
0.68 |
0.81 |
5 |
A2 |
1221 |
1218 |
0.00 |
11.47 |
0.75 |
0.86 |
6 |
B1 |
3039 |
3032 |
44.68 |
49.74 |
0.75 |
0.86 |
7 |
B1 |
1143 |
1140 |
15.82 |
2.65 |
0.75 |
0.86 |
8 |
B2 |
1421 |
1418 |
21.00 |
6.02 |
0.75 |
0.86 |
9 |
B2 |
986 |
984 |
260.64 |
2.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6898.3 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 6881.1 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.195 |
|
|
|
2 |
H |
0.108 |
|
|
|
3 |
H |
0.108 |
|
|
|
4 |
F |
-0.206 |
|
|
|
5 |
F |
-0.206 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.019 |
2.019 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.541 |
0.000 |
0.000 |
y |
0.000 |
-19.498 |
0.000 |
z |
0.000 |
0.000 |
-15.567 |
|
Traceless |
| x | y | z |
x |
1.992 |
0.000 |
0.000 |
y |
0.000 |
-3.945 |
0.000 |
z |
0.000 |
0.000 |
1.953 |
|
Polar |
3z2-r2 | 3.905 |
x2-y2 | 3.958 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.152 |
0.000 |
0.000 |
y |
0.000 |
2.462 |
0.000 |
z |
0.000 |
0.000 |
2.284 |
<r2> (average value of r
2) Å
2
<r2> |
40.614 |
(<r2>)1/2 |
6.373 |