Vibrational Frequencies calculated at B97D3/TZVP
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' |
3238 |
3191 |
0.10 |
|
|
|
2 |
A' |
3134 |
3089 |
2.81 |
|
|
|
3 |
A' |
1664 |
1640 |
171.37 |
|
|
|
4 |
A' |
1379 |
1359 |
2.89 |
|
|
|
5 |
A' |
1145 |
1128 |
211.06 |
|
|
|
6 |
A' |
928 |
915 |
54.88 |
|
|
|
7 |
A' |
659 |
650 |
58.48 |
|
|
|
8 |
A' |
425 |
418 |
0.19 |
|
|
|
9 |
A' |
370 |
365 |
0.08 |
|
|
|
10 |
A" |
808 |
796 |
61.73 |
|
|
|
11 |
A" |
695 |
685 |
0.20 |
|
|
|
12 |
A" |
514 |
506 |
1.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7479.3 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 7371.6 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 B97D3/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.157 |
|
|
|
2 |
C |
-0.268 |
|
|
|
3 |
F |
-0.128 |
|
|
|
4 |
Cl |
-0.050 |
|
|
|
5 |
H |
0.142 |
|
|
|
6 |
H |
0.146 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.163 |
0.674 |
0.000 |
1.344 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.044 |
-1.307 |
0.000 |
y |
-1.307 |
-27.235 |
0.000 |
z |
0.000 |
0.000 |
-30.519 |
|
Traceless |
| x | y | z |
x |
-0.167 |
-1.307 |
0.000 |
y |
-1.307 |
2.547 |
0.000 |
z |
0.000 |
0.000 |
-2.380 |
|
Polar |
3z2-r2 | -4.760 |
x2-y2 | -1.809 |
xy | -1.307 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.244 |
-0.882 |
0.000 |
y |
-0.882 |
7.157 |
0.000 |
z |
0.000 |
0.000 |
3.218 |
<r2> (average value of r
2) Å
2
<r2> |
96.732 |
(<r2>)1/2 |
9.835 |