Vibrational Frequencies calculated at ROHF/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 |
3359 |
2991 |
1.11 |
|
|
|
2 |
A |
3282 |
2922 |
12.50 |
|
|
|
3 |
A |
3214 |
2862 |
54.30 |
|
|
|
4 |
A |
2036 |
1813 |
211.88 |
|
|
|
5 |
A |
1599 |
1424 |
10.47 |
|
|
|
6 |
A |
1546 |
1377 |
14.63 |
|
|
|
7 |
A |
1417 |
1261 |
37.20 |
|
|
|
8 |
A |
1322 |
1177 |
3.34 |
|
|
|
9 |
A |
1150 |
1024 |
3.83 |
|
|
|
10 |
A |
1132 |
1008 |
32.63 |
|
|
|
11 |
A |
879 |
783 |
44.40 |
|
|
|
12 |
A |
774 |
689 |
17.69 |
|
|
|
13 |
A |
495 |
440 |
14.64 |
|
|
|
14 |
A |
305 |
272 |
15.52 |
|
|
|
15 |
A |
47 |
42 |
24.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11277.3 cm
-1
Scaled (by 0.8904) Zero Point Vibrational Energy (zpe) 10041.3 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 ROHF/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.481 |
|
|
|
2 |
C |
0.327 |
|
|
|
3 |
Cl |
-0.081 |
|
|
|
4 |
O |
-0.451 |
|
|
|
5 |
H |
0.248 |
|
|
|
6 |
H |
0.255 |
|
|
|
7 |
H |
0.182 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.779 |
0.476 |
0.891 |
1.276 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.581 |
-0.581 |
1.197 |
y |
-0.581 |
-28.249 |
-0.034 |
z |
1.197 |
-0.034 |
-29.290 |
|
Traceless |
| x | y | z |
x |
-11.811 |
-0.581 |
1.197 |
y |
-0.581 |
6.687 |
-0.034 |
z |
1.197 |
-0.034 |
5.125 |
|
Polar |
3z2-r2 | 10.250 |
x2-y2 | -12.332 |
xy | -0.581 |
xz | 1.197 |
yz | -0.034 |
|
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> |
122.630 |
(<r2>)1/2 |
11.074 |