Vibrational Frequencies calculated at LSDA/STO-3G
| 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 |
3732 |
3342 |
0.00 |
|
|
|
| 2 |
Ag |
2319 |
2077 |
0.00 |
|
|
|
| 3 |
Ag |
2028 |
1816 |
0.00 |
|
|
|
| 4 |
Ag |
1449 |
1298 |
0.00 |
|
|
|
| 5 |
Ag |
1218 |
1091 |
0.00 |
|
|
|
| 6 |
Ag |
906 |
812 |
0.00 |
|
|
|
| 7 |
Ag |
806 |
722 |
0.00 |
|
|
|
| 8 |
Ag |
707 |
633 |
0.00 |
|
|
|
| 9 |
Ag |
559 |
500 |
0.00 |
|
|
|
| 10 |
Au |
1350 |
1209 |
102.02 |
|
|
|
| 11 |
Au |
530 |
475 |
203.17 |
|
|
|
| 12 |
Au |
374 |
335 |
49.62 |
|
|
|
| 13 |
Au |
224 |
201 |
8.40 |
|
|
|
| 14 |
Bg |
1368 |
1225 |
0.00 |
|
|
|
| 15 |
Bg |
748 |
669 |
0.00 |
|
|
|
| 16 |
Bg |
473 |
424 |
0.00 |
|
|
|
| 17 |
Bu |
3730 |
3340 |
102.69 |
|
|
|
| 18 |
Bu |
2372 |
2124 |
533.03 |
|
|
|
| 19 |
Bu |
2010 |
1800 |
564.58 |
|
|
|
| 20 |
Bu |
1746 |
1563 |
834.84 |
|
|
|
| 21 |
Bu |
1296 |
1161 |
34.31 |
|
|
|
| 22 |
Bu |
1072 |
960 |
299.07 |
|
|
|
| 23 |
Bu |
731 |
654 |
42.37 |
|
|
|
| 24 |
Bu |
613 |
549 |
6.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16179.3 cm
-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 14488.6 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.137 |
|
|
|
| 2 |
C |
0.137 |
|
|
|
| 3 |
O |
-0.206 |
|
|
|
| 4 |
O |
-0.206 |
|
|
|
| 5 |
N |
-0.365 |
|
|
|
| 6 |
N |
-0.365 |
|
|
|
| 7 |
H |
0.216 |
|
|
|
| 8 |
H |
0.218 |
|
|
|
| 9 |
H |
0.216 |
|
|
|
| 10 |
H |
0.218 |
|
|
|
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 |
-30.859 |
6.885 |
0.000 |
| y |
6.885 |
-27.431 |
0.000 |
| z |
0.000 |
0.000 |
-31.375 |
|
| Traceless |
| | x | y | z |
| x |
-1.456 |
6.885 |
0.000 |
| y |
6.885 |
3.686 |
0.000 |
| z |
0.000 |
0.000 |
-2.230 |
|
| Polar |
| 3z2-r2 | -4.459 |
| x2-y2 | -3.428 |
| xy | 6.885 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.663 |
1.038 |
0.000 |
| y |
1.038 |
4.438 |
0.000 |
| z |
0.000 |
0.000 |
0.720 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |