Vibrational Frequencies calculated at B3LYP/STO-3G
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 |
1609 |
1436 |
0.00 |
|
|
|
2 |
A1 |
718 |
640 |
0.00 |
|
|
|
3 |
A1 |
358 |
319 |
0.00 |
|
|
|
4 |
B1 |
146 |
130 |
0.00 |
|
|
|
5 |
B2 |
2145 |
1914 |
744.49 |
|
|
|
6 |
B2 |
1092 |
975 |
154.81 |
|
|
|
7 |
B2 |
515 |
460 |
14.08 |
|
|
|
8 |
E |
1358 |
1212 |
101.43 |
|
|
|
8 |
E |
1358 |
1212 |
101.43 |
|
|
|
9 |
E |
585 |
522 |
17.40 |
|
|
|
9 |
E |
585 |
522 |
17.40 |
|
|
|
10 |
E |
526 |
469 |
0.15 |
|
|
|
10 |
E |
526 |
469 |
0.15 |
|
|
|
11 |
E |
94 |
84 |
0.43 |
|
|
|
11 |
E |
94 |
84 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5853.4 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 5223.6 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 B3LYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.145 |
|
|
|
2 |
C |
0.178 |
|
|
|
3 |
C |
0.178 |
|
|
|
4 |
F |
-0.053 |
|
|
|
5 |
F |
-0.053 |
|
|
|
6 |
F |
-0.053 |
|
|
|
7 |
F |
-0.053 |
|
|
|
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 |
-31.261 |
0.000 |
0.000 |
y |
0.000 |
-31.261 |
0.000 |
z |
0.000 |
0.000 |
-30.503 |
|
Traceless |
| x | y | z |
x |
-0.379 |
0.000 |
0.000 |
y |
0.000 |
-0.379 |
0.000 |
z |
0.000 |
0.000 |
0.759 |
|
Polar |
3z2-r2 | 1.517 |
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 |
1.587 |
0.000 |
0.000 |
y |
0.000 |
1.587 |
0.000 |
z |
0.000 |
0.000 |
7.253 |
<r2> (average value of r
2) Å
2
<r2> |
247.480 |
(<r2>)1/2 |
15.731 |