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' |
3315 |
3315 |
0.36 |
|
|
|
2 |
A' |
3290 |
3290 |
0.26 |
|
|
|
3 |
A' |
3271 |
3271 |
3.15 |
|
|
|
4 |
A' |
1639 |
1639 |
23.62 |
|
|
|
5 |
A' |
1547 |
1547 |
62.77 |
|
|
|
6 |
A' |
1430 |
1430 |
18.59 |
|
|
|
7 |
A' |
1266 |
1266 |
24.11 |
|
|
|
8 |
A' |
1234 |
1234 |
44.29 |
|
|
|
9 |
A' |
1169 |
1169 |
9.57 |
|
|
|
10 |
A' |
1108 |
1108 |
15.99 |
|
|
|
11 |
A' |
1032 |
1032 |
26.27 |
|
|
|
12 |
A' |
951 |
951 |
30.79 |
|
|
|
13 |
A' |
909 |
909 |
1.39 |
|
|
|
14 |
A' |
501 |
501 |
5.51 |
|
|
|
15 |
A' |
318 |
318 |
0.55 |
|
|
|
16 |
A" |
891 |
891 |
|
|
|
|
17 |
A" |
824 |
824 |
26.39 |
|
|
|
18 |
A" |
749 |
749 |
62.86 |
|
|
|
19 |
A" |
647 |
647 |
4.31 |
|
|
|
20 |
A" |
619 |
619 |
8.29 |
|
|
|
21 |
A" |
227 |
227 |
2.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13467.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13467.1 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 |
C |
0.102 |
|
|
|
2 |
C |
-0.230 |
|
|
|
3 |
C |
-0.272 |
|
|
|
4 |
C |
-0.051 |
|
|
|
5 |
O |
-0.210 |
|
|
|
6 |
Cl |
-0.038 |
|
|
|
7 |
H |
0.237 |
|
|
|
8 |
H |
0.224 |
|
|
|
9 |
H |
0.237 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.314 |
-1.319 |
0.000 |
1.861 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.635 |
0.085 |
0.000 |
y |
0.085 |
-36.017 |
0.000 |
z |
0.000 |
0.000 |
-43.516 |
|
Traceless |
| x | y | z |
x |
1.131 |
0.085 |
0.000 |
y |
0.085 |
5.058 |
0.000 |
z |
0.000 |
0.000 |
-6.189 |
|
Polar |
3z2-r2 | -12.379 |
x2-y2 | -2.618 |
xy | 0.085 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.044 |
-1.294 |
0.000 |
y |
-1.294 |
10.358 |
0.000 |
z |
0.000 |
0.000 |
3.702 |
<r2> (average value of r
2) Å
2
<r2> |
178.821 |
(<r2>)1/2 |
13.372 |