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 |
Ag |
3356 |
3062 |
0.00 |
|
|
|
2 |
Ag |
1526 |
1392 |
0.00 |
|
|
|
3 |
Ag |
1420 |
1295 |
0.00 |
|
|
|
4 |
Ag |
1225 |
1118 |
0.00 |
|
|
|
5 |
Ag |
1116 |
1019 |
0.00 |
|
|
|
6 |
Ag |
864 |
788 |
0.00 |
|
|
|
7 |
Ag |
528 |
482 |
0.00 |
|
|
|
8 |
Ag |
383 |
349 |
0.00 |
|
|
|
9 |
Ag |
276 |
252 |
0.00 |
|
|
|
10 |
Au |
3365 |
3070 |
5.57 |
|
|
|
11 |
Au |
1415 |
1291 |
25.85 |
|
|
|
12 |
Au |
1356 |
1238 |
45.14 |
|
|
|
13 |
Au |
1150 |
1049 |
288.98 |
|
|
|
14 |
Au |
799 |
729 |
221.28 |
|
|
|
15 |
Au |
404 |
369 |
10.95 |
|
|
|
16 |
Au |
385 |
351 |
54.15 |
|
|
|
17 |
Au |
176 |
161 |
2.62 |
|
|
|
18 |
Au |
70 |
64 |
1.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9906.4 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 9039.6 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 |
-0.007 |
|
|
|
2 |
C |
-0.007 |
|
|
|
3 |
H |
0.234 |
|
|
|
4 |
H |
0.234 |
|
|
|
5 |
F |
-0.275 |
|
|
|
6 |
F |
-0.275 |
|
|
|
7 |
Cl |
0.048 |
|
|
|
8 |
Cl |
0.048 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.705 |
-1.156 |
-5.787 |
y |
-1.156 |
-52.414 |
-1.323 |
z |
-5.787 |
-1.323 |
-48.995 |
|
Traceless |
| x | y | z |
x |
4.000 |
-1.156 |
-5.787 |
y |
-1.156 |
-4.564 |
-1.323 |
z |
-5.787 |
-1.323 |
0.564 |
|
Polar |
3z2-r2 | 1.129 |
x2-y2 | 5.709 |
xy | -1.156 |
xz | -5.787 |
yz | -1.323 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.929 |
-1.785 |
1.119 |
y |
-1.785 |
7.652 |
-1.784 |
z |
1.119 |
-1.784 |
5.237 |
<r2> (average value of r
2) Å
2
<r2> |
153.596 |
(<r2>)1/2 |
12.393 |