Vibrational Frequencies calculated at HF/CEP-121G
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' |
3276 |
2990 |
18.74 |
|
|
|
2 |
A' |
3261 |
2976 |
15.32 |
|
|
|
3 |
A' |
1622 |
1480 |
1.17 |
|
|
|
4 |
A' |
1572 |
1434 |
3.61 |
|
|
|
5 |
A' |
1373 |
1253 |
24.66 |
|
|
|
6 |
A' |
1142 |
1042 |
7.64 |
|
|
|
7 |
A' |
691 |
631 |
94.96 |
|
|
|
8 |
A' |
509 |
465 |
37.78 |
|
|
|
9 |
A' |
321 |
293 |
14.95 |
|
|
|
10 |
A" |
3397 |
3100 |
23.06 |
|
|
|
11 |
A" |
3364 |
3070 |
1.51 |
|
|
|
12 |
A" |
1355 |
1236 |
0.00 |
|
|
|
13 |
A" |
1149 |
1048 |
0.86 |
|
|
|
14 |
A" |
841 |
768 |
0.94 |
|
|
|
15 |
A" |
264 |
241 |
2.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12068.5 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 11012.5 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 HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.173 |
|
|
|
2 |
C |
-0.398 |
|
|
|
3 |
Cl |
-0.136 |
|
|
|
4 |
H |
0.153 |
|
|
|
5 |
H |
0.153 |
|
|
|
6 |
H |
0.200 |
|
|
|
7 |
H |
0.200 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.358 |
2.681 |
0.000 |
3.005 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.460 |
1.387 |
0.000 |
y |
1.387 |
-26.470 |
0.000 |
z |
0.000 |
0.000 |
-24.497 |
|
Traceless |
| x | y | z |
x |
0.023 |
1.387 |
0.000 |
y |
1.387 |
-1.491 |
0.000 |
z |
0.000 |
0.000 |
1.467 |
|
Polar |
3z2-r2 | 2.935 |
x2-y2 | 1.010 |
xy | 1.387 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.699 |
-1.384 |
0.000 |
y |
-1.384 |
5.537 |
0.000 |
z |
0.000 |
0.000 |
3.450 |
<r2> (average value of r
2) Å
2
<r2> |
56.663 |
(<r2>)1/2 |
7.527 |