Vibrational Frequencies calculated at mPW1PW91/6-31G(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 |
3156 |
3013 |
0.00 |
|
|
|
2 |
Ag |
3033 |
2896 |
0.00 |
|
|
|
3 |
Ag |
1526 |
1457 |
0.00 |
|
|
|
4 |
Ag |
1458 |
1392 |
0.00 |
|
|
|
5 |
Ag |
1287 |
1229 |
0.00 |
|
|
|
6 |
Ag |
1121 |
1070 |
0.00 |
|
|
|
7 |
Ag |
890 |
850 |
0.00 |
|
|
|
8 |
Ag |
497 |
475 |
0.00 |
|
|
|
9 |
Au |
3103 |
2962 |
84.94 |
|
|
|
10 |
Au |
1463 |
1397 |
11.01 |
|
|
|
11 |
Au |
1183 |
1130 |
1.58 |
|
|
|
12 |
Au |
208 |
199 |
2.92 |
|
|
|
13 |
Au |
6i |
5i |
9.28 |
|
|
|
14 |
Bg |
3102 |
2962 |
0.00 |
|
|
|
15 |
Bg |
1462 |
1396 |
0.00 |
|
|
|
16 |
Bg |
1189 |
1135 |
0.00 |
|
|
|
17 |
Bg |
266 |
254 |
0.00 |
|
|
|
18 |
Bu |
3156 |
3013 |
27.01 |
|
|
|
19 |
Bu |
3030 |
2892 |
93.50 |
|
|
|
20 |
Bu |
1518 |
1449 |
24.78 |
|
|
|
21 |
Bu |
1447 |
1382 |
5.64 |
|
|
|
22 |
Bu |
1184 |
1130 |
16.93 |
|
|
|
23 |
Bu |
1101 |
1051 |
100.99 |
|
|
|
24 |
Bu |
308 |
294 |
10.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18340.3 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 17509.5 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 mPW1PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.191 |
|
|
|
2 |
O |
-0.191 |
|
|
|
3 |
C |
-0.249 |
|
|
|
4 |
C |
-0.249 |
|
|
|
5 |
H |
0.157 |
|
|
|
6 |
H |
0.141 |
|
|
|
7 |
H |
0.141 |
|
|
|
8 |
H |
0.157 |
|
|
|
9 |
H |
0.141 |
|
|
|
10 |
H |
0.141 |
|
|
|
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 |
-25.058 |
1.489 |
0.000 |
y |
1.489 |
-18.759 |
0.000 |
z |
0.000 |
0.000 |
-24.731 |
|
Traceless |
| x | y | z |
x |
-3.313 |
1.489 |
0.000 |
y |
1.489 |
6.135 |
0.000 |
z |
0.000 |
0.000 |
-2.822 |
|
Polar |
3z2-r2 | -5.644 |
x2-y2 | -6.299 |
xy | 1.489 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.359 |
0.240 |
0.000 |
y |
0.240 |
6.653 |
0.000 |
z |
0.000 |
0.000 |
4.154 |
<r2> (average value of r
2) Å
2
<r2> |
90.636 |
(<r2>)1/2 |
9.520 |