Vibrational Frequencies calculated at PBEPBE/aug-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 |
A1 |
3097 |
3078 |
6.09 |
71.71 |
0.72 |
0.83 |
2 |
A1 |
2986 |
2968 |
12.13 |
337.77 |
0.00 |
0.01 |
3 |
A1 |
1411 |
1402 |
2.96 |
7.76 |
0.72 |
0.83 |
4 |
A1 |
1346 |
1337 |
8.09 |
2.00 |
0.14 |
0.24 |
5 |
A1 |
1125 |
1118 |
38.66 |
4.38 |
0.36 |
0.53 |
6 |
A1 |
897 |
891 |
9.78 |
5.47 |
0.68 |
0.81 |
7 |
A1 |
545 |
541 |
16.81 |
22.01 |
0.02 |
0.04 |
8 |
A1 |
356 |
354 |
1.36 |
3.08 |
0.22 |
0.35 |
9 |
A1 |
244 |
242 |
1.03 |
2.98 |
0.62 |
0.76 |
10 |
A2 |
3066 |
3047 |
0.00 |
18.12 |
0.75 |
0.86 |
11 |
A2 |
1400 |
1391 |
0.00 |
9.69 |
0.75 |
0.86 |
12 |
A2 |
969 |
963 |
0.00 |
0.07 |
0.75 |
0.86 |
13 |
A2 |
274 |
273 |
0.00 |
1.38 |
0.75 |
0.86 |
14 |
A2 |
252 |
250 |
0.00 |
0.01 |
0.75 |
0.86 |
15 |
B1 |
3071 |
3052 |
17.06 |
126.56 |
0.75 |
0.86 |
16 |
B1 |
1424 |
1416 |
4.84 |
0.22 |
0.75 |
0.86 |
17 |
B1 |
1073 |
1067 |
80.78 |
4.72 |
0.75 |
0.86 |
18 |
B1 |
605 |
601 |
100.93 |
10.18 |
0.75 |
0.86 |
19 |
B1 |
351 |
349 |
5.54 |
1.70 |
0.75 |
0.86 |
20 |
B1 |
286 |
284 |
0.00 |
0.00 |
0.75 |
0.86 |
21 |
B2 |
3095 |
3077 |
3.57 |
33.18 |
0.75 |
0.86 |
22 |
B2 |
2982 |
2964 |
3.49 |
7.72 |
0.75 |
0.86 |
23 |
B2 |
1394 |
1386 |
3.23 |
0.10 |
0.75 |
0.86 |
24 |
B2 |
1332 |
1324 |
21.55 |
0.77 |
0.75 |
0.86 |
25 |
B2 |
1181 |
1174 |
7.47 |
1.55 |
0.75 |
0.86 |
26 |
B2 |
910 |
905 |
0.02 |
0.51 |
0.75 |
0.86 |
27 |
B2 |
380 |
377 |
2.71 |
1.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18025.2 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 17915.3 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 PBEPBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-1.310 |
|
|
|
2 |
Cl |
-0.102 |
|
|
|
3 |
Cl |
-0.102 |
|
|
|
4 |
C |
1.144 |
|
|
|
5 |
C |
1.144 |
|
|
|
6 |
H |
-0.143 |
|
|
|
7 |
H |
-0.143 |
|
|
|
8 |
H |
-0.122 |
|
|
|
9 |
H |
-0.122 |
|
|
|
10 |
H |
-0.122 |
|
|
|
11 |
H |
-0.122 |
|
|
|
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 |
2.412 |
2.412 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.954 |
0.000 |
0.000 |
y |
0.000 |
-43.694 |
0.000 |
z |
0.000 |
0.000 |
-44.197 |
|
Traceless |
| x | y | z |
x |
-4.009 |
0.000 |
0.000 |
y |
0.000 |
2.382 |
0.000 |
z |
0.000 |
0.000 |
1.627 |
|
Polar |
3z2-r2 | 3.254 |
x2-y2 | -4.260 |
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 |
11.520 |
0.000 |
0.000 |
y |
0.000 |
9.633 |
0.000 |
z |
0.000 |
0.000 |
10.404 |
<r2> (average value of r
2) Å
2
<r2> |
190.923 |
(<r2>)1/2 |
13.818 |