Vibrational Frequencies calculated at LSDA/cc-pVDZ
| 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 |
3614 |
3574 |
0.00 |
|
|
|
| 2 |
Ag |
3397 |
3359 |
0.00 |
|
|
|
| 3 |
Ag |
1825 |
1805 |
0.00 |
|
|
|
| 4 |
Ag |
1509 |
1492 |
0.00 |
|
|
|
| 5 |
Ag |
1332 |
1317 |
0.00 |
|
|
|
| 6 |
Ag |
1064 |
1052 |
0.00 |
|
|
|
| 7 |
Ag |
771 |
762 |
0.00 |
|
|
|
| 8 |
Ag |
533 |
527 |
0.00 |
|
|
|
| 9 |
Ag |
368 |
364 |
0.00 |
|
|
|
| 10 |
Au |
717 |
709 |
3.79 |
|
|
|
| 11 |
Au |
519 |
513 |
204.06 |
|
|
|
| 12 |
Au |
348 |
344 |
180.97 |
|
|
|
| 13 |
Au |
125 |
124 |
3.74 |
|
|
|
| 14 |
Bg |
817 |
808 |
0.00 |
|
|
|
| 15 |
Bg |
716 |
708 |
0.00 |
|
|
|
| 16 |
Bg |
401 |
396 |
0.00 |
|
|
|
| 17 |
Bu |
3615 |
3575 |
221.74 |
|
|
|
| 18 |
Bu |
3399 |
3362 |
141.54 |
|
|
|
| 19 |
Bu |
1803 |
1783 |
506.91 |
|
|
|
| 20 |
Bu |
1477 |
1461 |
382.28 |
|
|
|
| 21 |
Bu |
1277 |
1263 |
17.84 |
|
|
|
| 22 |
Bu |
1064 |
1052 |
31.33 |
|
|
|
| 23 |
Bu |
550 |
544 |
13.81 |
|
|
|
| 24 |
Bu |
265 |
262 |
51.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15753.2 cm
-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 15579.9 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-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.001 |
|
|
|
| 2 |
C |
-0.001 |
|
|
|
| 3 |
O |
-0.214 |
|
|
|
| 4 |
O |
-0.214 |
|
|
|
| 5 |
N |
-0.063 |
|
|
|
| 6 |
N |
-0.063 |
|
|
|
| 7 |
H |
0.137 |
|
|
|
| 8 |
H |
0.142 |
|
|
|
| 9 |
H |
0.137 |
|
|
|
| 10 |
H |
0.142 |
|
|
|
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 |
-31.291 |
11.434 |
0.000 |
| y |
11.434 |
-30.391 |
0.000 |
| z |
0.000 |
0.000 |
-34.718 |
|
| Traceless |
| | x | y | z |
| x |
1.263 |
11.434 |
0.000 |
| y |
11.434 |
2.614 |
0.000 |
| z |
0.000 |
0.000 |
-3.877 |
|
| Polar |
| 3z2-r2 | -7.754 |
| x2-y2 | -0.900 |
| xy | 11.434 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
7.775 |
0.768 |
0.000 |
| y |
0.768 |
6.670 |
0.000 |
| z |
0.000 |
0.000 |
2.796 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |