Vibrational Frequencies calculated at mPW1PW91/3-21G
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 |
3259 |
3111 |
8.93 |
|
|
|
2 |
A1 |
1823 |
1740 |
226.51 |
|
|
|
3 |
A1 |
1482 |
1415 |
0.00 |
|
|
|
4 |
A1 |
949 |
906 |
50.97 |
|
|
|
5 |
A1 |
529 |
505 |
5.41 |
|
|
|
6 |
A2 |
741 |
707 |
0.00 |
|
|
|
7 |
B1 |
923 |
881 |
133.45 |
|
|
|
8 |
B1 |
656 |
626 |
1.73 |
|
|
|
9 |
B2 |
3359 |
3206 |
0.46 |
|
|
|
10 |
B2 |
1388 |
1325 |
173.85 |
|
|
|
11 |
B2 |
999 |
953 |
5.54 |
|
|
|
12 |
B2 |
436 |
416 |
1.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8271.5 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 7896.0 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 mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.542 |
|
|
|
2 |
C |
0.594 |
|
|
|
3 |
H |
0.253 |
|
|
|
4 |
H |
0.253 |
|
|
|
5 |
F |
-0.279 |
|
|
|
6 |
F |
-0.279 |
|
|
|
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 |
1.358 |
1.358 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.094 |
0.000 |
0.000 |
y |
0.000 |
-21.800 |
0.000 |
z |
0.000 |
0.000 |
-20.190 |
|
Traceless |
| x | y | z |
x |
-1.100 |
0.000 |
0.000 |
y |
0.000 |
-0.658 |
0.000 |
z |
0.000 |
0.000 |
1.757 |
|
Polar |
3z2-r2 | 3.515 |
x2-y2 | -0.295 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
64.764 |
(<r2>)1/2 |
8.048 |