Vibrational Frequencies calculated at mPW1PW91/6-311G**
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 |
3206 |
3067 |
5.25 |
|
|
|
2 |
A |
3186 |
3048 |
13.58 |
|
|
|
3 |
A |
3165 |
3028 |
18.52 |
|
|
|
4 |
A |
3145 |
3009 |
11.58 |
|
|
|
5 |
A |
3132 |
2996 |
10.65 |
|
|
|
6 |
A |
3122 |
2987 |
4.22 |
|
|
|
7 |
A |
3088 |
2954 |
19.40 |
|
|
|
8 |
A |
3082 |
2949 |
3.23 |
|
|
|
9 |
A |
1529 |
1462 |
4.26 |
|
|
|
10 |
A |
1523 |
1457 |
4.70 |
|
|
|
11 |
A |
1520 |
1454 |
8.15 |
|
|
|
12 |
A |
1507 |
1442 |
1.41 |
|
|
|
13 |
A |
1443 |
1381 |
7.42 |
|
|
|
14 |
A |
1422 |
1361 |
12.81 |
|
|
|
15 |
A |
1369 |
1309 |
7.49 |
|
|
|
16 |
A |
1348 |
1290 |
13.94 |
|
|
|
17 |
A |
1311 |
1254 |
19.66 |
|
|
|
18 |
A |
1292 |
1236 |
17.36 |
|
|
|
19 |
A |
1205 |
1153 |
8.55 |
|
|
|
20 |
A |
1149 |
1100 |
8.84 |
|
|
|
21 |
A |
1137 |
1088 |
2.56 |
|
|
|
22 |
A |
1089 |
1042 |
2.46 |
|
|
|
23 |
A |
1051 |
1006 |
17.37 |
|
|
|
24 |
A |
977 |
934 |
2.01 |
|
|
|
25 |
A |
933 |
893 |
6.76 |
|
|
|
26 |
A |
794 |
760 |
13.44 |
|
|
|
27 |
A |
776 |
742 |
32.94 |
|
|
|
28 |
A |
641 |
613 |
30.87 |
|
|
|
29 |
A |
443 |
424 |
2.83 |
|
|
|
30 |
A |
414 |
396 |
5.59 |
|
|
|
31 |
A |
342 |
327 |
3.70 |
|
|
|
32 |
A |
258 |
247 |
0.42 |
|
|
|
33 |
A |
245 |
235 |
0.21 |
|
|
|
34 |
A |
153 |
146 |
2.36 |
|
|
|
35 |
A |
119 |
114 |
1.26 |
|
|
|
36 |
A |
80 |
76 |
3.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25596.2 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 24487.9 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 mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.509 |
|
|
|
2 |
H |
0.197 |
|
|
|
3 |
H |
0.202 |
|
|
|
4 |
H |
0.186 |
|
|
|
5 |
C |
-0.269 |
|
|
|
6 |
H |
0.219 |
|
|
|
7 |
Cl |
-0.079 |
|
|
|
8 |
C |
-0.311 |
|
|
|
9 |
H |
0.200 |
|
|
|
10 |
H |
0.209 |
|
|
|
11 |
C |
-0.440 |
|
|
|
12 |
H |
0.219 |
|
|
|
13 |
H |
0.245 |
|
|
|
14 |
Cl |
-0.069 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.404 |
1.757 |
1.053 |
2.483 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-59.054 |
-3.853 |
0.089 |
y |
-3.853 |
-50.529 |
0.049 |
z |
0.089 |
0.049 |
-49.747 |
|
Traceless |
| x | y | z |
x |
-8.916 |
-3.853 |
0.089 |
y |
-3.853 |
3.872 |
0.049 |
z |
0.089 |
0.049 |
5.044 |
|
Polar |
3z2-r2 | 10.089 |
x2-y2 | -8.525 |
xy | -3.853 |
xz | 0.089 |
yz | 0.049 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.068 |
0.435 |
-0.242 |
y |
0.435 |
9.091 |
0.192 |
z |
-0.242 |
0.192 |
7.192 |
<r2> (average value of r
2) Å
2
<r2> |
366.668 |
(<r2>)1/2 |
19.149 |