Vibrational Frequencies calculated at LSDA/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' |
3049 |
3011 |
10.09 |
|
|
|
2 |
A' |
3021 |
2984 |
5.88 |
|
|
|
3 |
A' |
2969 |
2933 |
10.93 |
|
|
|
4 |
A' |
1425 |
1407 |
5.30 |
|
|
|
5 |
A' |
1412 |
1395 |
2.99 |
|
|
|
6 |
A' |
1341 |
1324 |
16.79 |
|
|
|
7 |
A' |
1222 |
1207 |
43.55 |
|
|
|
8 |
A' |
1080 |
1067 |
0.31 |
|
|
|
9 |
A' |
955 |
943 |
21.14 |
|
|
|
10 |
A' |
576 |
569 |
12.00 |
|
|
|
11 |
A' |
282 |
278 |
2.47 |
|
|
|
12 |
A" |
3090 |
3052 |
4.90 |
|
|
|
13 |
A" |
3061 |
3023 |
2.37 |
|
|
|
14 |
A" |
1405 |
1388 |
15.29 |
|
|
|
15 |
A" |
1213 |
1198 |
1.20 |
|
|
|
16 |
A" |
994 |
982 |
0.09 |
|
|
|
17 |
A" |
748 |
739 |
7.83 |
|
|
|
18 |
A" |
264 |
261 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14053.3 cm
-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 13880.5 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 LSDA/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.424 |
|
|
|
2 |
C |
-0.439 |
|
|
|
3 |
Br |
-0.059 |
|
|
|
4 |
H |
0.207 |
|
|
|
5 |
H |
0.207 |
|
|
|
6 |
H |
0.160 |
|
|
|
7 |
H |
0.174 |
|
|
|
8 |
H |
0.174 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.460 |
-2.054 |
0.000 |
2.105 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.054 |
-0.976 |
0.000 |
y |
-0.976 |
-30.071 |
0.000 |
z |
0.000 |
0.000 |
-32.350 |
|
Traceless |
| x | y | z |
x |
-0.843 |
-0.976 |
0.000 |
y |
-0.976 |
2.131 |
0.000 |
z |
0.000 |
0.000 |
-1.287 |
|
Polar |
3z2-r2 | -2.575 |
x2-y2 | -1.983 |
xy | -0.976 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.122 |
-0.177 |
0.000 |
y |
-0.177 |
8.056 |
0.000 |
z |
0.000 |
0.000 |
4.656 |
<r2> (average value of r
2) Å
2
<r2> |
104.479 |
(<r2>)1/2 |
10.221 |