Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
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 |
3135 |
3014 |
0.00 |
|
|
|
2 |
Ag |
3013 |
2897 |
0.00 |
|
|
|
3 |
Ag |
1518 |
1459 |
0.00 |
|
|
|
4 |
Ag |
1449 |
1393 |
0.00 |
|
|
|
5 |
Ag |
1276 |
1227 |
0.00 |
|
|
|
6 |
Ag |
1098 |
1056 |
0.00 |
|
|
|
7 |
Ag |
873 |
839 |
0.00 |
|
|
|
8 |
Ag |
491 |
472 |
0.00 |
|
|
|
9 |
Au |
3080 |
2961 |
89.19 |
|
|
|
10 |
Au |
1453 |
1397 |
10.53 |
|
|
|
11 |
Au |
1175 |
1130 |
1.45 |
|
|
|
12 |
Au |
206 |
198 |
2.98 |
|
|
|
13 |
Au |
12 |
11 |
9.18 |
|
|
|
14 |
Bg |
3080 |
2961 |
0.00 |
|
|
|
15 |
Bg |
1452 |
1396 |
0.00 |
|
|
|
16 |
Bg |
1181 |
1136 |
0.00 |
|
|
|
17 |
Bg |
263 |
253 |
0.00 |
|
|
|
18 |
Bu |
3135 |
3014 |
27.80 |
|
|
|
19 |
Bu |
3010 |
2893 |
96.81 |
|
|
|
20 |
Bu |
1510 |
1451 |
25.31 |
|
|
|
21 |
Bu |
1438 |
1382 |
5.57 |
|
|
|
22 |
Bu |
1174 |
1129 |
15.79 |
|
|
|
23 |
Bu |
1085 |
1044 |
97.98 |
|
|
|
24 |
Bu |
305 |
293 |
10.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18206.2 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 17503.5 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.185 |
|
|
|
2 |
O |
-0.185 |
|
|
|
3 |
C |
-0.247 |
|
|
|
4 |
C |
-0.247 |
|
|
|
5 |
H |
0.155 |
|
|
|
6 |
H |
0.138 |
|
|
|
7 |
H |
0.138 |
|
|
|
8 |
H |
0.155 |
|
|
|
9 |
H |
0.138 |
|
|
|
10 |
H |
0.138 |
|
|
|
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 |
-25.076 |
1.477 |
0.000 |
y |
1.477 |
-18.777 |
0.000 |
z |
0.000 |
0.000 |
-24.757 |
|
Traceless |
| x | y | z |
x |
-3.310 |
1.477 |
0.000 |
y |
1.477 |
6.140 |
0.000 |
z |
0.000 |
0.000 |
-2.830 |
|
Polar |
3z2-r2 | -5.660 |
x2-y2 | -6.300 |
xy | 1.477 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.403 |
0.261 |
0.000 |
y |
0.261 |
6.759 |
0.000 |
z |
0.000 |
0.000 |
4.188 |
<r2> (average value of r
2) Å
2
<r2> |
91.128 |
(<r2>)1/2 |
9.546 |