Vibrational Frequencies calculated at B3LYP/SDD
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' |
3260 |
3134 |
11.38 |
|
|
|
2 |
A' |
3195 |
3072 |
12.32 |
|
|
|
3 |
A' |
3141 |
3019 |
24.15 |
|
|
|
4 |
A' |
3036 |
2918 |
29.83 |
|
|
|
5 |
A' |
1695 |
1629 |
16.75 |
|
|
|
6 |
A' |
1513 |
1454 |
16.77 |
|
|
|
7 |
A' |
1444 |
1388 |
6.44 |
|
|
|
8 |
A' |
1318 |
1267 |
4.11 |
|
|
|
9 |
A' |
1265 |
1216 |
15.60 |
|
|
|
10 |
A' |
1120 |
1077 |
2.46 |
|
|
|
11 |
A' |
972 |
934 |
29.69 |
|
|
|
12 |
A' |
749 |
720 |
44.06 |
|
|
|
13 |
A' |
401 |
385 |
7.85 |
|
|
|
14 |
A' |
248 |
239 |
0.37 |
|
|
|
15 |
A" |
3109 |
2989 |
27.98 |
|
|
|
16 |
A" |
1506 |
1448 |
15.37 |
|
|
|
17 |
A" |
1082 |
1040 |
0.00 |
|
|
|
18 |
A" |
972 |
934 |
90.78 |
|
|
|
19 |
A" |
778 |
748 |
3.08 |
|
|
|
20 |
A" |
227 |
218 |
0.55 |
|
|
|
21 |
A" |
195 |
188 |
1.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15613.1 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 15008.9 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 B3LYP/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.401 |
|
|
|
2 |
C |
0.013 |
|
|
|
3 |
C |
-0.665 |
|
|
|
4 |
Cl |
-0.075 |
|
|
|
5 |
H |
0.255 |
|
|
|
6 |
H |
0.231 |
|
|
|
7 |
H |
0.209 |
|
|
|
8 |
H |
0.216 |
|
|
|
9 |
H |
0.216 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.564 |
0.180 |
0.000 |
2.570 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.222 |
-0.296 |
0.000 |
y |
-0.296 |
-29.088 |
0.000 |
z |
0.000 |
0.000 |
-33.280 |
|
Traceless |
| x | y | z |
x |
-0.038 |
-0.296 |
0.000 |
y |
-0.296 |
3.163 |
0.000 |
z |
0.000 |
0.000 |
-3.125 |
|
Polar |
3z2-r2 | -6.249 |
x2-y2 | -2.134 |
xy | -0.296 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.348 |
-0.688 |
0.000 |
y |
-0.688 |
5.077 |
0.000 |
z |
0.000 |
0.000 |
3.210 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |