Vibrational Frequencies calculated at wB97X-D/TZVP
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' |
3179 |
3036 |
3.86 |
|
|
|
2 |
A' |
3133 |
2992 |
12.45 |
|
|
|
3 |
A' |
1516 |
1448 |
1.08 |
|
|
|
4 |
A' |
1476 |
1409 |
5.67 |
|
|
|
5 |
A' |
1279 |
1222 |
17.41 |
|
|
|
6 |
A' |
1105 |
1055 |
9.13 |
|
|
|
7 |
A' |
692 |
661 |
104.95 |
|
|
|
8 |
A' |
587 |
561 |
20.43 |
|
|
|
9 |
A' |
309 |
295 |
12.91 |
|
|
|
10 |
A" |
3292 |
3144 |
4.22 |
|
|
|
11 |
A" |
3200 |
3056 |
2.63 |
|
|
|
12 |
A" |
1272 |
1215 |
0.02 |
|
|
|
13 |
A" |
1081 |
1033 |
0.87 |
|
|
|
14 |
A" |
805 |
768 |
1.53 |
|
|
|
15 |
A" |
236 |
225 |
1.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11581.0 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 11059.9 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.271 |
|
|
|
2 |
C |
-0.187 |
|
|
|
3 |
Cl |
-0.161 |
|
|
|
4 |
H |
0.149 |
|
|
|
5 |
H |
0.149 |
|
|
|
6 |
H |
0.160 |
|
|
|
7 |
H |
0.160 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.012 |
1.928 |
0.000 |
2.177 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.630 |
0.858 |
0.000 |
y |
0.858 |
-26.323 |
0.000 |
z |
0.000 |
0.000 |
-24.865 |
|
Traceless |
| x | y | z |
x |
-0.036 |
0.858 |
0.000 |
y |
0.858 |
-1.076 |
0.000 |
z |
0.000 |
0.000 |
1.112 |
|
Polar |
3z2-r2 | 2.225 |
x2-y2 | 0.693 |
xy | 0.858 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.669 |
-1.225 |
0.000 |
y |
-1.225 |
5.584 |
0.000 |
z |
0.000 |
0.000 |
4.114 |
<r2> (average value of r
2) Å
2
<r2> |
74.226 |
(<r2>)1/2 |
8.615 |