Vibrational Frequencies calculated at B1B95/Def2TZVPP
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' |
3120 |
3120 |
10.27 |
122.96 |
0.08 |
0.15 |
2 |
A' |
1491 |
1491 |
0.69 |
7.24 |
0.70 |
0.82 |
3 |
A' |
1298 |
1298 |
53.01 |
3.74 |
0.14 |
0.25 |
4 |
A' |
1105 |
1105 |
223.93 |
3.34 |
0.59 |
0.74 |
5 |
A' |
583 |
583 |
42.54 |
23.81 |
0.24 |
0.38 |
6 |
A' |
270 |
270 |
0.34 |
4.91 |
0.38 |
0.55 |
7 |
A" |
3207 |
3207 |
1.99 |
60.37 |
0.75 |
0.86 |
8 |
A" |
1251 |
1251 |
2.45 |
3.18 |
0.75 |
0.86 |
9 |
A" |
867 |
867 |
0.76 |
1.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6595.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6595.1 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 B1B95/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.067 |
|
|
|
2 |
F |
-0.184 |
|
|
|
3 |
I |
-0.060 |
|
|
|
4 |
H |
0.155 |
|
|
|
5 |
H |
0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.535 |
-0.460 |
0.000 |
1.602 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.015 |
-3.907 |
0.000 |
y |
-3.907 |
-37.448 |
0.000 |
z |
0.000 |
0.000 |
-37.960 |
|
Traceless |
| x | y | z |
x |
-0.311 |
-3.907 |
0.000 |
y |
-3.907 |
0.539 |
0.000 |
z |
0.000 |
0.000 |
-0.228 |
|
Polar |
3z2-r2 | -0.457 |
x2-y2 | -0.567 |
xy | -3.907 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.493 |
-0.554 |
0.000 |
y |
-0.554 |
8.470 |
0.000 |
z |
0.000 |
0.000 |
5.226 |
<r2> (average value of r
2) Å
2
<r2> |
105.190 |
(<r2>)1/2 |
10.256 |