Vibrational Frequencies calculated at HF/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' |
3361 |
3035 |
3.36 |
|
|
|
2 |
A' |
1592 |
1438 |
0.09 |
|
|
|
3 |
A' |
1387 |
1252 |
77.62 |
|
|
|
4 |
A' |
729 |
658 |
121.77 |
|
|
|
5 |
A' |
616 |
557 |
28.93 |
|
|
|
6 |
A' |
236 |
213 |
0.55 |
|
|
|
7 |
A" |
3468 |
3131 |
0.97 |
|
|
|
8 |
A" |
1261 |
1138 |
0.03 |
|
|
|
9 |
A" |
923 |
834 |
3.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6786.6 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 6127.6 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 HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.656 |
|
|
|
2 |
Br |
0.080 |
|
|
|
3 |
Cl |
0.020 |
|
|
|
4 |
H |
0.278 |
|
|
|
5 |
H |
0.278 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.449 |
1.783 |
0.000 |
2.297 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.730 |
2.128 |
0.000 |
y |
2.128 |
-35.690 |
0.000 |
z |
0.000 |
0.000 |
-37.548 |
|
Traceless |
| x | y | z |
x |
-5.111 |
2.128 |
0.000 |
y |
2.128 |
3.950 |
0.000 |
z |
0.000 |
0.000 |
1.162 |
|
Polar |
3z2-r2 | 2.324 |
x2-y2 | -6.041 |
xy | 2.128 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.122 |
-1.790 |
0.000 |
y |
-1.790 |
4.964 |
0.000 |
z |
0.000 |
0.000 |
2.347 |
<r2> (average value of r
2) Å
2
<r2> |
152.550 |
(<r2>)1/2 |
12.351 |