Vibrational Frequencies calculated at PBE1PBE/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 |
A1 |
3169 |
3040 |
6.28 |
74.24 |
0.74 |
0.85 |
2 |
A1 |
3068 |
2943 |
9.74 |
259.58 |
0.00 |
0.01 |
3 |
A1 |
1483 |
1423 |
2.88 |
12.79 |
0.73 |
0.84 |
4 |
A1 |
1420 |
1362 |
8.32 |
0.56 |
0.64 |
0.78 |
5 |
A1 |
1183 |
1135 |
44.19 |
2.08 |
0.34 |
0.51 |
6 |
A1 |
940 |
902 |
8.37 |
5.53 |
0.75 |
0.86 |
7 |
A1 |
573 |
550 |
17.83 |
12.72 |
0.04 |
0.08 |
8 |
A1 |
368 |
353 |
1.15 |
2.52 |
0.50 |
0.66 |
9 |
A1 |
261 |
251 |
0.86 |
4.62 |
0.63 |
0.77 |
10 |
A2 |
3144 |
3017 |
0.00 |
14.49 |
0.75 |
0.86 |
11 |
A2 |
1470 |
1410 |
0.00 |
16.26 |
0.75 |
0.86 |
12 |
A2 |
1023 |
982 |
0.00 |
1.24 |
0.75 |
0.86 |
13 |
A2 |
287 |
276 |
0.00 |
1.63 |
0.75 |
0.86 |
14 |
A2 |
276 |
265 |
0.00 |
0.04 |
0.75 |
0.86 |
15 |
B1 |
3150 |
3022 |
16.91 |
135.60 |
0.75 |
0.86 |
16 |
B1 |
1492 |
1431 |
6.46 |
0.04 |
0.75 |
0.86 |
17 |
B1 |
1136 |
1090 |
98.60 |
3.91 |
0.75 |
0.86 |
18 |
B1 |
664 |
638 |
107.64 |
13.21 |
0.75 |
0.86 |
19 |
B1 |
364 |
350 |
3.75 |
1.83 |
0.75 |
0.86 |
20 |
B1 |
310 |
297 |
0.01 |
0.00 |
0.75 |
0.86 |
21 |
B2 |
3167 |
3039 |
3.85 |
40.07 |
0.75 |
0.86 |
22 |
B2 |
3063 |
2939 |
2.94 |
2.00 |
0.75 |
0.86 |
23 |
B2 |
1466 |
1406 |
3.97 |
0.01 |
0.75 |
0.86 |
24 |
B2 |
1403 |
1346 |
20.32 |
1.76 |
0.75 |
0.86 |
25 |
B2 |
1229 |
1180 |
7.69 |
0.43 |
0.75 |
0.86 |
26 |
B2 |
955 |
916 |
0.14 |
1.13 |
0.75 |
0.86 |
27 |
B2 |
391 |
375 |
3.11 |
0.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18728.1 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 17967.8 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 PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.438 |
|
|
|
2 |
Cl |
-0.015 |
|
|
|
3 |
Cl |
-0.015 |
|
|
|
4 |
C |
-0.238 |
|
|
|
5 |
C |
-0.238 |
|
|
|
6 |
H |
0.171 |
|
|
|
7 |
H |
0.171 |
|
|
|
8 |
H |
0.151 |
|
|
|
9 |
H |
0.151 |
|
|
|
10 |
H |
0.151 |
|
|
|
11 |
H |
0.151 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.556 |
2.556 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.825 |
0.000 |
0.000 |
y |
0.000 |
-43.556 |
0.000 |
z |
0.000 |
0.000 |
-44.217 |
|
Traceless |
| x | y | z |
x |
-3.938 |
0.000 |
0.000 |
y |
0.000 |
2.465 |
0.000 |
z |
0.000 |
0.000 |
1.473 |
|
Polar |
3z2-r2 | 2.947 |
x2-y2 | -4.268 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.509 |
0.000 |
0.000 |
y |
0.000 |
7.183 |
0.000 |
z |
0.000 |
0.000 |
8.230 |
<r2> (average value of r
2) Å
2
<r2> |
187.236 |
(<r2>)1/2 |
13.683 |