Vibrational Frequencies calculated at BLYP/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' |
3094 |
3070 |
6.95 |
|
|
|
2 |
A' |
2996 |
2973 |
0.79 |
|
|
|
3 |
A' |
1776 |
1763 |
241.74 |
|
|
|
4 |
A' |
1471 |
1460 |
17.70 |
|
|
|
5 |
A' |
1398 |
1388 |
30.57 |
|
|
|
6 |
A' |
1099 |
1090 |
111.48 |
|
|
|
7 |
A' |
929 |
922 |
76.92 |
|
|
|
8 |
A' |
544 |
539 |
119.17 |
|
|
|
9 |
A' |
369 |
366 |
31.04 |
|
|
|
10 |
A' |
317 |
314 |
3.00 |
|
|
|
11 |
A" |
3071 |
3048 |
0.35 |
|
|
|
12 |
A" |
1467 |
1456 |
15.70 |
|
|
|
13 |
A" |
1048 |
1040 |
5.56 |
|
|
|
14 |
A" |
480 |
476 |
1.11 |
|
|
|
15 |
A" |
128 |
127 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10093.0 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 10016.3 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.188 |
|
|
|
2 |
C |
-0.407 |
|
|
|
3 |
O |
-0.260 |
|
|
|
4 |
Cl |
-0.082 |
|
|
|
5 |
H |
0.176 |
|
|
|
6 |
H |
0.193 |
|
|
|
7 |
H |
0.193 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.226 |
1.233 |
0.000 |
3.453 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.343 |
2.468 |
0.000 |
y |
2.468 |
-33.123 |
0.000 |
z |
0.000 |
0.000 |
-29.515 |
|
Traceless |
| x | y | z |
x |
1.976 |
2.468 |
0.000 |
y |
2.468 |
-3.694 |
0.000 |
z |
0.000 |
0.000 |
1.718 |
|
Polar |
3z2-r2 | 3.436 |
x2-y2 | 3.779 |
xy | 2.468 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
109.093 |
(<r2>)1/2 |
10.445 |