Vibrational Frequencies calculated at wB97X-D/3-21G
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' |
3154 |
3154 |
1.71 |
|
|
|
2 |
A' |
2438 |
2438 |
66.81 |
|
|
|
3 |
A' |
1524 |
1524 |
5.39 |
|
|
|
4 |
A' |
1316 |
1316 |
35.84 |
|
|
|
5 |
A' |
1111 |
1111 |
8.40 |
|
|
|
6 |
A' |
760 |
760 |
30.00 |
|
|
|
7 |
A' |
631 |
631 |
58.17 |
|
|
|
8 |
A' |
549 |
549 |
6.90 |
|
|
|
9 |
A' |
327 |
327 |
1.07 |
|
|
|
10 |
A' |
101 |
101 |
1.39 |
|
|
|
11 |
A" |
3222 |
3222 |
0.47 |
|
|
|
12 |
A" |
1258 |
1258 |
0.04 |
|
|
|
13 |
A" |
911 |
911 |
2.09 |
|
|
|
14 |
A" |
598 |
598 |
0.23 |
|
|
|
15 |
A" |
207 |
207 |
7.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9053.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9053.0 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.291 |
|
|
|
2 |
C |
-0.076 |
|
|
|
3 |
C |
-0.701 |
|
|
|
4 |
Cl |
0.442 |
|
|
|
5 |
Cl |
-0.003 |
|
|
|
6 |
H |
0.315 |
|
|
|
7 |
H |
0.315 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.555 |
2.124 |
0.000 |
2.195 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.129 |
-4.770 |
0.000 |
y |
-4.770 |
-40.911 |
0.000 |
z |
0.000 |
0.000 |
-42.632 |
|
Traceless |
| x | y | z |
x |
-2.357 |
-4.770 |
0.000 |
y |
-4.770 |
2.470 |
0.000 |
z |
0.000 |
0.000 |
-0.113 |
|
Polar |
3z2-r2 | -0.225 |
x2-y2 | -3.218 |
xy | -4.770 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.711 |
-0.153 |
0.000 |
y |
-0.153 |
4.661 |
0.000 |
z |
0.000 |
0.000 |
2.901 |
<r2> (average value of r
2) Å
2
<r2> |
312.497 |
(<r2>)1/2 |
17.678 |