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 |
3286 |
2908 |
0.00 |
|
|
|
2 |
Ag |
2237 |
1980 |
0.00 |
|
|
|
3 |
Ag |
1836 |
1625 |
0.00 |
|
|
|
4 |
Ag |
1455 |
1288 |
0.00 |
|
|
|
5 |
Ag |
1372 |
1214 |
0.00 |
|
|
|
6 |
Ag |
1117 |
989 |
0.00 |
|
|
|
7 |
Ag |
720 |
637 |
0.00 |
|
|
|
8 |
Ag |
543 |
480 |
0.00 |
|
|
|
9 |
Ag |
252 |
223 |
0.00 |
|
|
|
10 |
Au |
1462 |
1294 |
185.34 |
|
|
|
11 |
Au |
961 |
851 |
7.22 |
|
|
|
12 |
Au |
246 |
218 |
4.72 |
|
|
|
13 |
Au |
94 |
83 |
0.00 |
|
|
|
14 |
Bg |
1459 |
1291 |
0.00 |
|
|
|
15 |
Bg |
985 |
872 |
0.00 |
|
|
|
16 |
Bg |
333 |
295 |
0.00 |
|
|
|
17 |
Bu |
3284 |
2906 |
0.49 |
|
|
|
18 |
Bu |
2831 |
2506 |
6169.53 |
|
|
|
19 |
Bu |
1817 |
1608 |
181.78 |
|
|
|
20 |
Bu |
1770 |
1567 |
93.75 |
|
|
|
21 |
Bu |
1446 |
1280 |
50.91 |
|
|
|
22 |
Bu |
1343 |
1188 |
75.07 |
|
|
|
23 |
Bu |
774 |
685 |
4.60 |
|
|
|
24 |
Bu |
653 |
578 |
0.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16138.7 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 14282.8 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 |
0.150 |
|
|
|
2 |
C |
0.150 |
|
|
|
3 |
O |
-0.235 |
|
|
|
4 |
O |
-0.235 |
|
|
|
5 |
O |
-0.235 |
|
|
|
6 |
O |
-0.235 |
|
|
|
7 |
H |
0.090 |
|
|
|
8 |
H |
0.090 |
|
|
|
9 |
H |
0.231 |
|
|
|
10 |
H |
0.231 |
|
|
|
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 |
-27.769 |
0.000 |
0.000 |
y |
0.000 |
-37.167 |
0.000 |
z |
0.000 |
0.000 |
-29.840 |
|
Traceless |
| x | y | z |
x |
5.734 |
0.000 |
0.000 |
y |
0.000 |
-8.362 |
0.000 |
z |
0.000 |
0.000 |
2.629 |
|
Polar |
3z2-r2 | 5.257 |
x2-y2 | 9.397 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.249 |
0.000 |
0.000 |
y |
0.000 |
3.921 |
0.000 |
z |
0.000 |
0.000 |
0.789 |
<r2> (average value of r
2) Å
2
<r2> |
167.368 |
(<r2>)1/2 |
12.937 |