Vibrational Frequencies calculated at wB97X-D/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' |
3149 |
3012 |
27.89 |
57.27 |
0.46 |
0.63 |
2 |
A' |
3130 |
2994 |
39.77 |
98.05 |
0.68 |
0.81 |
3 |
A' |
3107 |
2972 |
0.74 |
145.82 |
0.51 |
0.68 |
4 |
A' |
3049 |
2917 |
20.02 |
264.27 |
0.01 |
0.02 |
5 |
A' |
1512 |
1446 |
9.37 |
1.47 |
0.75 |
0.86 |
6 |
A' |
1498 |
1433 |
8.76 |
14.04 |
0.75 |
0.85 |
7 |
A' |
1430 |
1367 |
8.06 |
1.29 |
0.63 |
0.77 |
8 |
A' |
1307 |
1250 |
37.88 |
7.78 |
0.74 |
0.85 |
9 |
A' |
1193 |
1141 |
17.65 |
1.02 |
0.70 |
0.82 |
10 |
A' |
1093 |
1046 |
18.70 |
4.72 |
0.47 |
0.64 |
11 |
A' |
909 |
870 |
10.98 |
7.42 |
0.61 |
0.76 |
12 |
A' |
641 |
613 |
31.96 |
15.43 |
0.27 |
0.42 |
13 |
A' |
431 |
412 |
1.97 |
1.15 |
0.24 |
0.39 |
14 |
A' |
347 |
331 |
1.77 |
1.46 |
0.71 |
0.83 |
15 |
A' |
277 |
265 |
0.11 |
0.04 |
0.65 |
0.79 |
16 |
A" |
3144 |
3007 |
13.71 |
45.16 |
0.75 |
0.86 |
17 |
A" |
3121 |
2986 |
1.45 |
13.55 |
0.75 |
0.86 |
18 |
A" |
3046 |
2913 |
12.82 |
2.14 |
0.75 |
0.86 |
19 |
A" |
1490 |
1425 |
0.61 |
15.80 |
0.75 |
0.86 |
20 |
A" |
1485 |
1420 |
2.20 |
4.40 |
0.75 |
0.86 |
21 |
A" |
1418 |
1357 |
14.76 |
1.07 |
0.75 |
0.86 |
22 |
A" |
1364 |
1305 |
0.67 |
2.61 |
0.75 |
0.86 |
23 |
A" |
1161 |
1111 |
2.63 |
3.46 |
0.75 |
0.86 |
24 |
A" |
961 |
919 |
0.05 |
1.62 |
0.75 |
0.86 |
25 |
A" |
951 |
910 |
1.82 |
0.15 |
0.75 |
0.86 |
26 |
A" |
329 |
315 |
1.52 |
1.28 |
0.75 |
0.86 |
27 |
A" |
244 |
233 |
0.07 |
0.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 20892.5 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 19983.7 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 wB97X-D/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.117 |
|
|
|
2 |
C |
-0.307 |
|
|
|
3 |
C |
-0.282 |
|
|
|
4 |
C |
-0.282 |
|
|
|
5 |
H |
0.183 |
|
|
|
6 |
H |
0.122 |
|
|
|
7 |
H |
0.122 |
|
|
|
8 |
H |
0.145 |
|
|
|
9 |
H |
0.145 |
|
|
|
10 |
H |
0.136 |
|
|
|
11 |
H |
0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.855 |
-1.584 |
0.000 |
2.439 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.159 |
0.733 |
0.000 |
y |
0.733 |
-34.158 |
0.000 |
z |
0.000 |
0.000 |
-32.726 |
|
Traceless |
| x | y | z |
x |
0.283 |
0.733 |
0.000 |
y |
0.733 |
-1.216 |
0.000 |
z |
0.000 |
0.000 |
0.933 |
|
Polar |
3z2-r2 | 1.866 |
x2-y2 | 1.000 |
xy | 0.733 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.941 |
-1.366 |
0.000 |
y |
-1.366 |
6.936 |
0.000 |
z |
0.000 |
0.000 |
6.492 |
<r2> (average value of r
2) Å
2
<r2> |
120.264 |
(<r2>)1/2 |
10.966 |