Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G*
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' |
3183 |
3020 |
10.51 |
104.32 |
0.62 |
0.76 |
2 |
A' |
3075 |
2917 |
31.20 |
122.91 |
0.01 |
0.02 |
3 |
A' |
1557 |
1477 |
10.44 |
14.14 |
0.75 |
0.86 |
4 |
A' |
1495 |
1418 |
6.66 |
9.81 |
0.60 |
0.75 |
5 |
A' |
1216 |
1154 |
10.09 |
4.46 |
0.40 |
0.57 |
6 |
A' |
1036 |
982 |
40.53 |
5.63 |
0.50 |
0.66 |
7 |
A' |
674 |
640 |
3.10 |
23.47 |
0.32 |
0.49 |
8 |
A' |
370 |
351 |
3.55 |
3.49 |
0.33 |
0.49 |
9 |
A" |
3156 |
2994 |
35.32 |
50.61 |
0.75 |
0.86 |
10 |
A" |
1514 |
1436 |
6.31 |
20.88 |
0.75 |
0.86 |
11 |
A" |
1193 |
1132 |
1.04 |
6.07 |
0.75 |
0.86 |
12 |
A" |
264 |
250 |
3.25 |
0.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9365.7 cm
-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 8885.3 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 B2PLYP=FULLultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.467 |
|
|
|
2 |
Cl |
0.155 |
|
|
|
3 |
C |
-0.208 |
|
|
|
4 |
H |
0.185 |
|
|
|
5 |
H |
0.168 |
|
|
|
6 |
H |
0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.898 |
-0.233 |
0.000 |
1.912 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.222 |
2.157 |
-0.012 |
y |
2.157 |
-24.196 |
0.000 |
z |
-0.012 |
0.000 |
-25.274 |
|
Traceless |
| x | y | z |
x |
2.513 |
2.157 |
-0.012 |
y |
2.157 |
-0.448 |
0.000 |
z |
-0.012 |
0.000 |
-2.065 |
|
Polar |
3z2-r2 | -4.130 |
x2-y2 | 1.974 |
xy | 2.157 |
xz | -0.012 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.269 |
1.271 |
0.001 |
y |
1.271 |
4.140 |
-0.001 |
z |
0.001 |
-0.001 |
2.745 |
<r2> (average value of r
2) Å
2
<r2> |
67.924 |
(<r2>)1/2 |
8.242 |