Vibrational Frequencies calculated at B1B95/6-31G*
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 |
3206 |
3043 |
4.41 |
78.86 |
0.27 |
0.43 |
2 |
A |
1356 |
1287 |
23.85 |
5.88 |
0.75 |
0.86 |
3 |
A |
1249 |
1186 |
81.19 |
4.82 |
0.67 |
0.80 |
4 |
A |
1167 |
1108 |
185.47 |
1.27 |
0.71 |
0.83 |
5 |
A |
786 |
746 |
213.35 |
4.27 |
0.59 |
0.74 |
6 |
A |
663 |
630 |
65.24 |
10.77 |
0.14 |
0.25 |
7 |
A |
427 |
405 |
1.32 |
4.44 |
0.28 |
0.44 |
8 |
A |
312 |
296 |
0.12 |
3.05 |
0.52 |
0.69 |
9 |
A |
227 |
215 |
0.09 |
4.69 |
0.51 |
0.67 |
Unscaled Zero Point Vibrational Energy (zpe) 4695.9 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 4457.8 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.024 |
|
|
|
2 |
Br |
-0.063 |
|
|
|
3 |
Cl |
0.023 |
|
|
|
4 |
F |
-0.228 |
|
|
|
5 |
H |
0.244 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.009 |
0.130 |
1.272 |
1.278 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.066 |
0.291 |
1.139 |
y |
0.291 |
-42.127 |
1.269 |
z |
1.139 |
1.269 |
-39.611 |
|
Traceless |
| x | y | z |
x |
-0.197 |
0.291 |
1.139 |
y |
0.291 |
-1.788 |
1.269 |
z |
1.139 |
1.269 |
1.986 |
|
Polar |
3z2-r2 | 3.972 |
x2-y2 | 1.061 |
xy | 0.291 |
xz | 1.139 |
yz | 1.269 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.543 |
-0.301 |
0.048 |
y |
-0.301 |
4.867 |
0.296 |
z |
0.048 |
0.296 |
4.039 |
<r2> (average value of r
2) Å
2
<r2> |
178.531 |
(<r2>)1/2 |
13.362 |