Vibrational Frequencies calculated at B3PW91/6-31+G**
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 |
3189 |
3062 |
1.90 |
|
|
|
2 |
A |
3162 |
3036 |
10.66 |
|
|
|
3 |
A |
3151 |
3025 |
10.80 |
|
|
|
4 |
A |
3124 |
3000 |
3.41 |
|
|
|
5 |
A |
3113 |
2989 |
4.51 |
|
|
|
6 |
A |
3065 |
2942 |
10.14 |
|
|
|
7 |
A |
1498 |
1438 |
7.69 |
|
|
|
8 |
A |
1492 |
1432 |
7.74 |
|
|
|
9 |
A |
1478 |
1419 |
6.77 |
|
|
|
10 |
A |
1417 |
1360 |
15.78 |
|
|
|
11 |
A |
1375 |
1320 |
1.86 |
|
|
|
12 |
A |
1321 |
1268 |
2.41 |
|
|
|
13 |
A |
1267 |
1217 |
15.41 |
|
|
|
14 |
A |
1221 |
1172 |
20.92 |
|
|
|
15 |
A |
1153 |
1107 |
1.58 |
|
|
|
16 |
A |
1093 |
1050 |
5.78 |
|
|
|
17 |
A |
1033 |
992 |
22.99 |
|
|
|
18 |
A |
919 |
883 |
4.44 |
|
|
|
19 |
A |
877 |
842 |
1.46 |
|
|
|
20 |
A |
753 |
723 |
31.93 |
|
|
|
21 |
A |
680 |
652 |
67.26 |
|
|
|
22 |
A |
411 |
395 |
1.07 |
|
|
|
23 |
A |
352 |
338 |
2.38 |
|
|
|
24 |
A |
282 |
270 |
0.39 |
|
|
|
25 |
A |
255 |
245 |
0.29 |
|
|
|
26 |
A |
205 |
197 |
7.43 |
|
|
|
27 |
A |
113 |
108 |
5.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18998.1 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 18240.1 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.540 |
|
|
|
2 |
Cl |
-0.006 |
|
|
|
3 |
H |
0.228 |
|
|
|
4 |
H |
0.224 |
|
|
|
5 |
C |
-0.013 |
|
|
|
6 |
H |
0.224 |
|
|
|
7 |
Cl |
-0.068 |
|
|
|
8 |
C |
-0.604 |
|
|
|
9 |
H |
0.189 |
|
|
|
10 |
H |
0.180 |
|
|
|
11 |
H |
0.185 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.032 |
0.620 |
0.106 |
0.630 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.965 |
1.013 |
-0.319 |
y |
1.013 |
-43.258 |
-0.512 |
z |
-0.319 |
-0.512 |
-43.992 |
|
Traceless |
| x | y | z |
x |
-9.340 |
1.013 |
-0.319 |
y |
1.013 |
5.220 |
-0.512 |
z |
-0.319 |
-0.512 |
4.120 |
|
Polar |
3z2-r2 | 8.240 |
x2-y2 | -9.707 |
xy | 1.013 |
xz | -0.319 |
yz | -0.512 |
|
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> |
243.579 |
(<r2>)1/2 |
15.607 |