Vibrational Frequencies calculated at ROHF/cc-pVDZ
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' |
3297 |
2838 |
36.45 |
|
|
|
2 |
A' |
3275 |
2819 |
17.77 |
|
|
|
3 |
A' |
3256 |
2802 |
19.17 |
|
|
|
4 |
A' |
3182 |
2739 |
40.72 |
|
|
|
5 |
A' |
1603 |
1379 |
5.26 |
|
|
|
6 |
A' |
1589 |
1368 |
8.10 |
|
|
|
7 |
A' |
1530 |
1317 |
2.62 |
|
|
|
8 |
A' |
1357 |
1168 |
67.56 |
|
|
|
9 |
A' |
1273 |
1096 |
34.01 |
|
|
|
10 |
A' |
1143 |
984 |
10.40 |
|
|
|
11 |
A' |
947 |
815 |
11.82 |
|
|
|
12 |
A' |
571 |
492 |
35.23 |
|
|
|
13 |
A' |
431 |
371 |
2.62 |
|
|
|
14 |
A' |
321 |
276 |
3.49 |
|
|
|
15 |
A' |
285 |
245 |
1.13 |
|
|
|
16 |
A" |
3286 |
2828 |
14.83 |
|
|
|
17 |
A" |
3254 |
2801 |
4.72 |
|
|
|
18 |
A" |
3176 |
2733 |
15.55 |
|
|
|
19 |
A" |
1583 |
1362 |
0.62 |
|
|
|
20 |
A" |
1579 |
1359 |
1.88 |
|
|
|
21 |
A" |
1524 |
1311 |
6.05 |
|
|
|
22 |
A" |
1464 |
1260 |
0.54 |
|
|
|
23 |
A" |
1226 |
1056 |
0.80 |
|
|
|
24 |
A" |
1025 |
882 |
0.01 |
|
|
|
25 |
A" |
1010 |
869 |
1.13 |
|
|
|
26 |
A" |
308 |
265 |
0.72 |
|
|
|
27 |
A" |
264 |
227 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21877.5 cm
-1
Scaled (by 0.8607) Zero Point Vibrational Energy (zpe) 18830.0 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 ROHF/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.239 |
|
|
|
2 |
Br |
-0.164 |
|
|
|
3 |
H |
0.080 |
|
|
|
4 |
C |
0.023 |
|
|
|
5 |
C |
0.023 |
|
|
|
6 |
H |
0.048 |
|
|
|
7 |
H |
0.038 |
|
|
|
8 |
H |
0.053 |
|
|
|
9 |
H |
0.048 |
|
|
|
10 |
H |
0.038 |
|
|
|
11 |
H |
0.053 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.958 |
-1.650 |
0.000 |
2.561 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.520 |
-0.562 |
0.000 |
y |
-0.562 |
-38.779 |
0.000 |
z |
0.000 |
0.000 |
-38.630 |
|
Traceless |
| x | y | z |
x |
1.185 |
-0.562 |
0.000 |
y |
-0.562 |
-0.704 |
0.000 |
z |
0.000 |
0.000 |
-0.481 |
|
Polar |
3z2-r2 | -0.962 |
x2-y2 | 1.259 |
xy | -0.562 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
157.648 |
(<r2>)1/2 |
12.556 |