Vibrational Frequencies calculated at LSDA/cc-pVTZ
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 |
3616 |
3576 |
0.00 |
|
|
|
2 |
Ag |
3428 |
3391 |
0.00 |
|
|
|
3 |
Ag |
1798 |
1778 |
0.00 |
|
|
|
4 |
Ag |
1514 |
1497 |
0.00 |
|
|
|
5 |
Ag |
1362 |
1347 |
0.00 |
|
|
|
6 |
Ag |
1069 |
1058 |
0.00 |
|
|
|
7 |
Ag |
765 |
757 |
0.00 |
|
|
|
8 |
Ag |
528 |
522 |
0.00 |
|
|
|
9 |
Ag |
375 |
371 |
0.00 |
|
|
|
10 |
Au |
703 |
695 |
3.00 |
|
|
|
11 |
Au |
524 |
518 |
239.12 |
|
|
|
12 |
Au |
360 |
357 |
142.00 |
|
|
|
13 |
Au |
117 |
115 |
7.85 |
|
|
|
14 |
Bg |
816 |
807 |
0.00 |
|
|
|
15 |
Bg |
700 |
692 |
0.00 |
|
|
|
16 |
Bg |
427 |
422 |
0.00 |
|
|
|
17 |
Bu |
3616 |
3577 |
215.53 |
|
|
|
18 |
Bu |
3430 |
3393 |
135.54 |
|
|
|
19 |
Bu |
1781 |
1762 |
560.19 |
|
|
|
20 |
Bu |
1497 |
1480 |
392.68 |
|
|
|
21 |
Bu |
1293 |
1279 |
24.56 |
|
|
|
22 |
Bu |
1065 |
1053 |
24.19 |
|
|
|
23 |
Bu |
553 |
547 |
17.71 |
|
|
|
24 |
Bu |
267 |
264 |
50.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15801.3 cm
-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 15629.1 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 LSDA/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.127 |
|
|
|
2 |
C |
0.127 |
|
|
|
3 |
O |
-0.297 |
|
|
|
4 |
O |
-0.297 |
|
|
|
5 |
N |
-0.175 |
|
|
|
6 |
N |
-0.175 |
|
|
|
7 |
H |
0.168 |
|
|
|
8 |
H |
0.176 |
|
|
|
9 |
H |
0.168 |
|
|
|
10 |
H |
0.176 |
|
|
|
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 |
-32.153 |
11.838 |
0.000 |
y |
11.838 |
-31.013 |
0.000 |
z |
0.000 |
0.000 |
-35.427 |
|
Traceless |
| x | y | z |
x |
1.066 |
11.838 |
0.000 |
y |
11.838 |
2.778 |
0.000 |
z |
0.000 |
0.000 |
-3.844 |
|
Polar |
3z2-r2 | -7.688 |
x2-y2 | -1.141 |
xy | 11.838 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.409 |
0.641 |
0.000 |
y |
0.641 |
7.410 |
0.000 |
z |
0.000 |
0.000 |
3.832 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |