Vibrational Frequencies calculated at B97D3/6-31G*
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 |
1551 |
1521 |
0.00 |
|
|
|
2 |
A1 |
715 |
701 |
0.00 |
|
|
|
3 |
A1 |
381 |
373 |
0.00 |
|
|
|
4 |
B1 |
145 |
142 |
0.00 |
|
|
|
5 |
B2 |
2096 |
2055 |
893.71 |
|
|
|
6 |
B2 |
1022 |
1002 |
490.25 |
|
|
|
7 |
B2 |
560 |
549 |
17.41 |
|
|
|
8 |
E |
1224 |
1200 |
272.43 |
|
|
|
8 |
E |
1224 |
1200 |
272.43 |
|
|
|
9 |
E |
594 |
582 |
22.59 |
|
|
|
9 |
E |
594 |
582 |
22.59 |
|
|
|
10 |
E |
534 |
523 |
1.24 |
|
|
|
10 |
E |
534 |
523 |
1.24 |
|
|
|
11 |
E |
70 |
68 |
0.13 |
|
|
|
11 |
E |
70 |
68 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5655.3 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 5544.4 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.069 |
|
|
|
2 |
C |
0.378 |
|
|
|
3 |
C |
0.378 |
|
|
|
4 |
F |
-0.206 |
|
|
|
5 |
F |
-0.206 |
|
|
|
6 |
F |
-0.206 |
|
|
|
7 |
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.800 |
0.000 |
0.000 |
y |
0.000 |
-34.800 |
0.000 |
z |
0.000 |
0.000 |
-36.072 |
|
Traceless |
| x | y | z |
x |
0.636 |
0.000 |
0.000 |
y |
0.000 |
0.636 |
0.000 |
z |
0.000 |
0.000 |
-1.271 |
|
Polar |
3z2-r2 | -2.543 |
x2-y2 | 0.000 |
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 |
3.136 |
0.000 |
0.000 |
y |
0.000 |
3.136 |
0.000 |
z |
0.000 |
0.000 |
8.844 |
<r2> (average value of r
2) Å
2
<r2> |
240.294 |
(<r2>)1/2 |
15.501 |