Vibrational Frequencies calculated at PBEPBE/cc-pVDZ
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 |
3145 |
3127 |
6.05 |
|
|
|
2 |
A |
3055 |
3038 |
7.75 |
|
|
|
3 |
A |
2994 |
2977 |
11.75 |
|
|
|
4 |
A |
2904 |
2887 |
23.65 |
|
|
|
5 |
A |
1399 |
1391 |
2.36 |
|
|
|
6 |
A |
1377 |
1369 |
8.88 |
|
|
|
7 |
A |
1333 |
1325 |
6.24 |
|
|
|
8 |
A |
1237 |
1229 |
39.49 |
|
|
|
9 |
A |
1103 |
1096 |
5.76 |
|
|
|
10 |
A |
996 |
990 |
20.86 |
|
|
|
11 |
A |
946 |
941 |
1.09 |
|
|
|
12 |
A |
720 |
716 |
26.79 |
|
|
|
13 |
A |
370 |
368 |
19.84 |
|
|
|
14 |
A |
309 |
307 |
15.45 |
|
|
|
15 |
A |
147 |
146 |
0.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11017.2 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 10953.3 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 PBEPBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.171 |
|
|
|
2 |
C |
-0.013 |
|
|
|
3 |
Cl |
-0.051 |
|
|
|
4 |
H |
0.066 |
|
|
|
5 |
H |
0.058 |
|
|
|
6 |
H |
0.052 |
|
|
|
7 |
H |
0.058 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.401 |
0.255 |
0.242 |
1.445 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.498 |
0.280 |
0.049 |
y |
0.280 |
-24.687 |
0.370 |
z |
0.049 |
0.370 |
-26.475 |
|
Traceless |
| x | y | z |
x |
1.083 |
0.280 |
0.049 |
y |
0.280 |
0.800 |
0.370 |
z |
0.049 |
0.370 |
-1.883 |
|
Polar |
3z2-r2 | -3.766 |
x2-y2 | 0.189 |
xy | 0.280 |
xz | 0.049 |
yz | 0.370 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.670 |
0.336 |
0.020 |
y |
0.336 |
4.472 |
0.005 |
z |
0.020 |
0.005 |
3.303 |
<r2> (average value of r
2) Å
2
<r2> |
76.516 |
(<r2>)1/2 |
8.747 |