Vibrational Frequencies calculated at PBEPBE/cc-pVDZ
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 |
3065 |
3047 |
4.37 |
90.34 |
0.25 |
0.39 |
2 |
A |
1257 |
1249 |
16.90 |
5.58 |
0.75 |
0.86 |
3 |
A |
1146 |
1139 |
64.79 |
3.67 |
0.67 |
0.80 |
4 |
A |
1085 |
1078 |
203.64 |
1.11 |
0.43 |
0.60 |
5 |
A |
724 |
719 |
212.79 |
3.45 |
0.46 |
0.63 |
6 |
A |
622 |
619 |
79.36 |
9.13 |
0.17 |
0.29 |
7 |
A |
409 |
407 |
1.08 |
5.29 |
0.28 |
0.44 |
8 |
A |
296 |
295 |
1.27 |
3.60 |
0.53 |
0.69 |
9 |
A |
213 |
212 |
0.09 |
6.43 |
0.52 |
0.68 |
Unscaled Zero Point Vibrational Energy (zpe) 4407.7 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 4382.1 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 PBEPBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.047 |
|
|
|
2 |
Br |
-0.025 |
|
|
|
3 |
Cl |
-0.035 |
|
|
|
4 |
F |
-0.108 |
|
|
|
5 |
H |
0.121 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.078 |
0.171 |
1.175 |
1.190 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.159 |
0.291 |
0.999 |
y |
0.291 |
-42.098 |
1.171 |
z |
0.999 |
1.171 |
-39.884 |
|
Traceless |
| x | y | z |
x |
-0.168 |
0.291 |
0.999 |
y |
0.291 |
-1.576 |
1.171 |
z |
0.999 |
1.171 |
1.745 |
|
Polar |
3z2-r2 | 3.489 |
x2-y2 | 0.939 |
xy | 0.291 |
xz | 0.999 |
yz | 1.171 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.844 |
-0.240 |
0.101 |
y |
-0.240 |
4.779 |
0.349 |
z |
0.101 |
0.349 |
3.733 |
<r2> (average value of r
2) Å
2
<r2> |
183.677 |
(<r2>)1/2 |
13.553 |