Vibrational Frequencies calculated at B3LYP/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 |
A' |
3103 |
2985 |
14.14 |
98.87 |
0.11 |
0.19 |
2 |
A' |
1547 |
1489 |
0.23 |
14.63 |
0.73 |
0.84 |
3 |
A' |
1324 |
1274 |
72.48 |
2.82 |
0.60 |
0.75 |
4 |
A' |
1076 |
1035 |
135.12 |
2.62 |
0.74 |
0.85 |
5 |
A' |
549 |
528 |
48.64 |
25.68 |
0.26 |
0.42 |
6 |
A' |
249 |
239 |
0.23 |
5.76 |
0.43 |
0.60 |
7 |
A" |
3179 |
3058 |
8.28 |
65.00 |
0.75 |
0.86 |
8 |
A" |
1237 |
1190 |
1.02 |
8.76 |
0.75 |
0.86 |
9 |
A" |
881 |
848 |
1.19 |
4.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6572.5 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 6322.7 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.196 |
|
|
|
2 |
F |
-0.266 |
|
|
|
3 |
I |
-0.001 |
|
|
|
4 |
H |
0.232 |
|
|
|
5 |
H |
0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.668 |
-0.579 |
0.000 |
1.766 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.344 |
-4.188 |
0.000 |
y |
-4.188 |
-38.641 |
0.000 |
z |
0.000 |
0.000 |
-39.517 |
|
Traceless |
| x | y | z |
x |
-0.265 |
-4.188 |
0.000 |
y |
-4.188 |
0.789 |
0.000 |
z |
0.000 |
0.000 |
-0.525 |
|
Polar |
3z2-r2 | -1.050 |
x2-y2 | -0.703 |
xy | -4.188 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.530 |
-0.514 |
0.000 |
y |
-0.514 |
7.447 |
0.000 |
z |
0.000 |
0.000 |
4.279 |
<r2> (average value of r
2) Å
2
<r2> |
121.966 |
(<r2>)1/2 |
11.044 |