Vibrational Frequencies calculated at HF/3-21G
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' |
3293 |
2982 |
24.66 |
|
|
|
2 |
A' |
1932 |
1750 |
463.64 |
|
|
|
3 |
A' |
1429 |
1294 |
149.81 |
|
|
|
4 |
A' |
661 |
599 |
177.06 |
|
|
|
5 |
A' |
374 |
338 |
9.04 |
|
|
|
6 |
A" |
1020 |
923 |
3.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4354.2 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 3943.2 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.137 |
|
|
|
2 |
O |
-0.440 |
|
|
|
3 |
H |
0.277 |
|
|
|
4 |
Br |
0.026 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.306 |
-0.167 |
0.000 |
2.312 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.681 |
-4.037 |
0.000 |
y |
-4.037 |
-32.317 |
0.000 |
z |
0.000 |
0.000 |
-29.348 |
|
Traceless |
| x | y | z |
x |
2.151 |
-4.037 |
0.000 |
y |
-4.037 |
-3.302 |
0.000 |
z |
0.000 |
0.000 |
1.151 |
|
Polar |
3z2-r2 | 2.301 |
x2-y2 | 3.635 |
xy | -4.037 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.409 |
-0.224 |
0.000 |
y |
-0.224 |
6.069 |
0.000 |
z |
0.000 |
0.000 |
1.134 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |