Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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 |
3779 |
3597 |
0.00 |
|
|
|
2 |
Ag |
3625 |
3450 |
0.00 |
|
|
|
3 |
Ag |
1836 |
1747 |
0.00 |
|
|
|
4 |
Ag |
1614 |
1536 |
0.00 |
|
|
|
5 |
Ag |
1441 |
1371 |
0.00 |
|
|
|
6 |
Ag |
1112 |
1059 |
0.00 |
|
|
|
7 |
Ag |
782 |
744 |
0.00 |
|
|
|
8 |
Ag |
536 |
511 |
0.00 |
|
|
|
9 |
Ag |
400 |
381 |
0.00 |
|
|
|
10 |
Au |
681 |
648 |
0.33 |
|
|
|
11 |
Au |
498 |
474 |
270.62 |
|
|
|
12 |
Au |
380 |
362 |
240.50 |
|
|
|
13 |
Au |
97 |
93 |
8.15 |
|
|
|
14 |
Bg |
829 |
789 |
0.00 |
|
|
|
15 |
Bg |
665 |
633 |
0.00 |
|
|
|
16 |
Bg |
408 |
388 |
0.00 |
|
|
|
17 |
Bu |
3780 |
3598 |
201.94 |
|
|
|
18 |
Bu |
3625 |
3451 |
138.98 |
|
|
|
19 |
Bu |
1810 |
1723 |
754.88 |
|
|
|
20 |
Bu |
1605 |
1528 |
325.51 |
|
|
|
21 |
Bu |
1336 |
1271 |
131.54 |
|
|
|
22 |
Bu |
1102 |
1049 |
11.84 |
|
|
|
23 |
Bu |
579 |
551 |
25.56 |
|
|
|
24 |
Bu |
274 |
261 |
41.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16396.7 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 15606.4 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.439 |
|
|
|
2 |
C |
0.439 |
|
|
|
3 |
O |
-0.570 |
|
|
|
4 |
O |
-0.570 |
|
|
|
5 |
N |
-0.564 |
|
|
|
6 |
N |
-0.564 |
|
|
|
7 |
H |
0.343 |
|
|
|
8 |
H |
0.352 |
|
|
|
9 |
H |
0.343 |
|
|
|
10 |
H |
0.352 |
|
|
|
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 |
-30.647 |
-12.424 |
0.000 |
y |
-12.424 |
-33.413 |
0.000 |
z |
0.000 |
0.000 |
-35.957 |
|
Traceless |
| x | y | z |
x |
4.038 |
-12.424 |
0.000 |
y |
-12.424 |
-0.111 |
0.000 |
z |
0.000 |
0.000 |
-3.927 |
|
Polar |
3z2-r2 | -7.853 |
x2-y2 | 2.766 |
xy | -12.424 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
144.620 |
(<r2>)1/2 |
12.026 |