Vibrational Frequencies calculated at HF/6-311G**
| 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 |
3367 |
3059 |
5.38 |
71.97 |
0.26 |
0.41 |
| 2 |
A |
1479 |
1343 |
31.72 |
5.31 |
0.72 |
0.84 |
| 3 |
A |
1366 |
1241 |
116.02 |
4.01 |
0.61 |
0.76 |
| 4 |
A |
1233 |
1120 |
232.94 |
2.99 |
0.69 |
0.82 |
| 5 |
A |
866 |
787 |
243.41 |
9.07 |
0.71 |
0.83 |
| 6 |
A |
719 |
653 |
55.65 |
16.49 |
0.17 |
0.30 |
| 7 |
A |
463 |
421 |
1.47 |
4.98 |
0.28 |
0.44 |
| 8 |
A |
347 |
315 |
0.24 |
3.59 |
0.52 |
0.68 |
| 9 |
A |
246 |
223 |
0.06 |
5.28 |
0.54 |
0.70 |
Unscaled Zero Point Vibrational Energy (zpe) 5042.9 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 4581.5 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 HF/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.143 |
|
|
|
| 2 |
Br |
-0.014 |
|
|
|
| 3 |
Cl |
-0.055 |
|
|
|
| 4 |
F |
-0.251 |
|
|
|
| 5 |
H |
0.176 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.117 |
-0.079 |
1.510 |
1.517 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-42.473 |
0.117 |
1.270 |
| y |
0.117 |
-43.850 |
1.530 |
| z |
1.270 |
1.530 |
-40.569 |
|
| Traceless |
| | x | y | z |
| x |
-0.264 |
0.117 |
1.270 |
| y |
0.117 |
-2.329 |
1.530 |
| z |
1.270 |
1.530 |
2.593 |
|
| Polar |
| 3z2-r2 | 5.186 |
| x2-y2 | 1.377 |
| xy | 0.117 |
| xz | 1.270 |
| yz | 1.530 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
7.304 |
-0.288 |
0.080 |
| y |
-0.288 |
4.358 |
0.365 |
| z |
0.080 |
0.365 |
3.516 |
<r2> (average value of r
2) Å
2
| <r2> |
178.632 |
| (<r2>)1/2 |
13.365 |