Vibrational Frequencies calculated at PBEPBE/STO-3G
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' |
3249 |
2969 |
0.87 |
|
|
|
2 |
A' |
2452 |
2240 |
95.91 |
|
|
|
3 |
A' |
1550 |
1416 |
1.53 |
|
|
|
4 |
A' |
1315 |
1201 |
48.75 |
|
|
|
5 |
A' |
1138 |
1040 |
7.96 |
|
|
|
6 |
A' |
781 |
714 |
43.83 |
|
|
|
7 |
A' |
617 |
564 |
26.30 |
|
|
|
8 |
A' |
418 |
381 |
0.46 |
|
|
|
9 |
A' |
262 |
239 |
0.29 |
|
|
|
10 |
A' |
90 |
83 |
1.25 |
|
|
|
11 |
A" |
3355 |
3065 |
2.49 |
|
|
|
12 |
A" |
1216 |
1111 |
0.64 |
|
|
|
13 |
A" |
929 |
849 |
0.79 |
|
|
|
14 |
A" |
320 |
293 |
0.86 |
|
|
|
15 |
A" |
177 |
162 |
1.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8934.8 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 8162.8 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.026 |
|
|
|
2 |
C |
-0.016 |
|
|
|
3 |
C |
-0.118 |
|
|
|
4 |
Cl |
0.018 |
|
|
|
5 |
Cl |
-0.131 |
|
|
|
6 |
H |
0.136 |
|
|
|
7 |
H |
0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.361 |
1.901 |
0.000 |
1.935 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.367 |
-3.819 |
0.000 |
y |
-3.819 |
-37.731 |
0.000 |
z |
0.000 |
0.000 |
-38.890 |
|
Traceless |
| x | y | z |
x |
-4.056 |
-3.819 |
0.000 |
y |
-3.819 |
2.897 |
0.000 |
z |
0.000 |
0.000 |
1.159 |
|
Polar |
3z2-r2 | 2.318 |
x2-y2 | -4.635 |
xy | -3.819 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.416 |
-0.321 |
0.000 |
y |
-0.321 |
2.442 |
0.000 |
z |
0.000 |
0.000 |
1.219 |
<r2> (average value of r
2) Å
2
<r2> |
318.339 |
(<r2>)1/2 |
17.842 |