Vibrational Frequencies calculated at B3PW91/STO-3G
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 |
3301 |
2921 |
0.00 |
|
|
|
2 |
Ag |
1485 |
1315 |
0.00 |
|
|
|
3 |
Ag |
1316 |
1165 |
0.00 |
|
|
|
4 |
Ag |
1241 |
1098 |
0.00 |
|
|
|
5 |
Ag |
1042 |
922 |
0.00 |
|
|
|
6 |
Ag |
824 |
729 |
0.00 |
|
|
|
7 |
Ag |
508 |
450 |
0.00 |
|
|
|
8 |
Ag |
354 |
314 |
0.00 |
|
|
|
9 |
Ag |
238 |
211 |
0.00 |
|
|
|
10 |
Au |
3307 |
2927 |
2.26 |
|
|
|
11 |
Au |
1388 |
1228 |
48.08 |
|
|
|
12 |
Au |
1267 |
1121 |
80.52 |
|
|
|
13 |
Au |
1237 |
1095 |
54.75 |
|
|
|
14 |
Au |
784 |
694 |
153.03 |
|
|
|
15 |
Au |
381 |
337 |
6.15 |
|
|
|
16 |
Au |
356 |
315 |
20.48 |
|
|
|
17 |
Au |
141 |
125 |
4.28 |
|
|
|
18 |
Au |
44 |
39 |
3.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9607.4 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 8502.6 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 B3PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.085 |
|
|
|
2 |
C |
0.085 |
|
|
|
3 |
H |
0.125 |
|
|
|
4 |
H |
0.125 |
|
|
|
5 |
F |
-0.035 |
|
|
|
6 |
F |
-0.035 |
|
|
|
7 |
Cl |
-0.175 |
|
|
|
8 |
Cl |
-0.175 |
|
|
|
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 |
-42.716 |
2.091 |
-3.436 |
y |
2.091 |
-48.738 |
4.160 |
z |
-3.436 |
4.160 |
-44.724 |
|
Traceless |
| x | y | z |
x |
4.015 |
2.091 |
-3.436 |
y |
2.091 |
-5.018 |
4.160 |
z |
-3.436 |
4.160 |
1.003 |
|
Polar |
3z2-r2 | 2.006 |
x2-y2 | 6.022 |
xy | 2.091 |
xz | -3.436 |
yz | 4.160 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.349 |
-0.993 |
0.669 |
y |
-0.993 |
5.314 |
-1.135 |
z |
0.669 |
-1.135 |
2.621 |
<r2> (average value of r
2) Å
2
<r2> |
271.758 |
(<r2>)1/2 |
16.485 |