Vibrational Frequencies calculated at M06-2X/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 |
A1 |
3188 |
3036 |
5.75 |
77.62 |
0.73 |
0.85 |
2 |
A1 |
3087 |
2939 |
10.97 |
276.31 |
0.00 |
0.01 |
3 |
A1 |
1498 |
1426 |
3.97 |
15.42 |
0.74 |
0.85 |
4 |
A1 |
1432 |
1363 |
7.85 |
1.83 |
0.26 |
0.42 |
5 |
A1 |
1193 |
1136 |
35.34 |
3.40 |
0.31 |
0.48 |
6 |
A1 |
948 |
903 |
8.37 |
8.26 |
0.71 |
0.83 |
7 |
A1 |
578 |
551 |
17.96 |
18.55 |
0.03 |
0.05 |
8 |
A1 |
374 |
356 |
0.59 |
2.48 |
0.32 |
0.49 |
9 |
A1 |
261 |
248 |
1.23 |
3.27 |
0.70 |
0.82 |
10 |
A2 |
3167 |
3015 |
0.00 |
11.87 |
0.75 |
0.86 |
11 |
A2 |
1485 |
1414 |
0.00 |
16.99 |
0.75 |
0.86 |
12 |
A2 |
1033 |
984 |
0.00 |
1.04 |
0.75 |
0.86 |
13 |
A2 |
290 |
276 |
0.00 |
1.32 |
0.75 |
0.86 |
14 |
A2 |
274 |
261 |
0.00 |
0.12 |
0.75 |
0.86 |
15 |
B1 |
3172 |
3020 |
15.34 |
127.86 |
0.75 |
0.86 |
16 |
B1 |
1507 |
1435 |
8.70 |
0.01 |
0.75 |
0.86 |
17 |
B1 |
1150 |
1095 |
86.24 |
2.75 |
0.75 |
0.86 |
18 |
B1 |
688 |
655 |
100.94 |
14.01 |
0.75 |
0.86 |
19 |
B1 |
370 |
353 |
2.55 |
1.80 |
0.75 |
0.86 |
20 |
B1 |
314 |
299 |
0.01 |
0.00 |
0.75 |
0.86 |
21 |
B2 |
3187 |
3035 |
3.68 |
36.92 |
0.75 |
0.86 |
22 |
B2 |
3083 |
2936 |
4.86 |
1.35 |
0.75 |
0.86 |
23 |
B2 |
1482 |
1411 |
4.49 |
0.02 |
0.75 |
0.86 |
24 |
B2 |
1414 |
1347 |
18.83 |
2.14 |
0.75 |
0.86 |
25 |
B2 |
1236 |
1177 |
4.74 |
2.35 |
0.75 |
0.86 |
26 |
B2 |
963 |
917 |
0.08 |
1.68 |
0.75 |
0.86 |
27 |
B2 |
395 |
377 |
3.20 |
1.48 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18884.0 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 17981.4 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 M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.424 |
|
|
|
2 |
Cl |
0.044 |
|
|
|
3 |
Cl |
0.044 |
|
|
|
4 |
C |
-0.407 |
|
|
|
5 |
C |
-0.407 |
|
|
|
6 |
H |
0.201 |
|
|
|
7 |
H |
0.201 |
|
|
|
8 |
H |
0.187 |
|
|
|
9 |
H |
0.187 |
|
|
|
10 |
H |
0.187 |
|
|
|
11 |
H |
0.187 |
|
|
|
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 |
2.509 |
2.509 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.976 |
0.000 |
0.000 |
y |
0.000 |
-43.700 |
0.000 |
z |
0.000 |
0.000 |
-44.314 |
|
Traceless |
| x | y | z |
x |
-3.969 |
0.000 |
0.000 |
y |
0.000 |
2.445 |
0.000 |
z |
0.000 |
0.000 |
1.524 |
|
Polar |
3z2-r2 | 3.048 |
x2-y2 | -4.276 |
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 |
10.022 |
0.000 |
0.000 |
y |
0.000 |
7.966 |
0.000 |
z |
0.000 |
0.000 |
8.877 |
<r2> (average value of r
2) Å
2
<r2> |
187.762 |
(<r2>)1/2 |
13.703 |