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' |
3303 |
2967 |
33.12 |
|
|
|
2 |
A' |
3277 |
2944 |
10.50 |
|
|
|
3 |
A' |
3209 |
2884 |
28.56 |
|
|
|
4 |
A' |
1642 |
1475 |
1.40 |
|
|
|
5 |
A' |
1637 |
1471 |
1.33 |
|
|
|
6 |
A' |
1565 |
1406 |
2.44 |
|
|
|
7 |
A' |
1414 |
1271 |
83.79 |
|
|
|
8 |
A' |
1172 |
1053 |
0.81 |
|
|
|
9 |
A' |
1048 |
941 |
12.36 |
|
|
|
10 |
A' |
600 |
539 |
31.09 |
|
|
|
11 |
A' |
310 |
278 |
2.68 |
|
|
|
12 |
A" |
3368 |
3026 |
12.07 |
|
|
|
13 |
A" |
3302 |
2967 |
15.97 |
|
|
|
14 |
A" |
1632 |
1466 |
6.58 |
|
|
|
15 |
A" |
1386 |
1245 |
0.31 |
|
|
|
16 |
A" |
1133 |
1018 |
0.26 |
|
|
|
17 |
A" |
834 |
749 |
2.86 |
|
|
|
18 |
A" |
277 |
249 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15554.2 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 13975.5 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.482 |
|
|
|
2 |
C |
-0.307 |
|
|
|
3 |
Br |
-0.192 |
|
|
|
4 |
H |
0.216 |
|
|
|
5 |
H |
0.216 |
|
|
|
6 |
H |
0.172 |
|
|
|
7 |
H |
0.188 |
|
|
|
8 |
H |
0.188 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.554 |
-2.353 |
0.000 |
2.417 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.816 |
-1.125 |
0.003 |
y |
-1.125 |
-30.059 |
-0.011 |
z |
0.003 |
-0.011 |
-32.204 |
|
Traceless |
| x | y | z |
x |
-0.685 |
-1.125 |
0.003 |
y |
-1.125 |
1.952 |
-0.011 |
z |
0.003 |
-0.011 |
-1.267 |
|
Polar |
3z2-r2 | -2.534 |
x2-y2 | -1.757 |
xy | -1.125 |
xz | 0.003 |
yz | -0.011 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.706 |
-0.344 |
-0.014 |
y |
-0.344 |
7.217 |
0.006 |
z |
-0.014 |
0.006 |
4.490 |
<r2> (average value of r
2) Å
2
<r2> |
105.705 |
(<r2>)1/2 |
10.281 |