Vibrational Frequencies calculated at LSDA/6-31G*
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 |
3629 |
3561 |
0.00 |
|
|
|
2 |
Ag |
3444 |
3380 |
0.00 |
|
|
|
3 |
Ag |
1834 |
1800 |
0.00 |
|
|
|
4 |
Ag |
1542 |
1513 |
0.00 |
|
|
|
5 |
Ag |
1381 |
1355 |
0.00 |
|
|
|
6 |
Ag |
1080 |
1060 |
0.00 |
|
|
|
7 |
Ag |
772 |
757 |
0.00 |
|
|
|
8 |
Ag |
533 |
523 |
0.00 |
|
|
|
9 |
Ag |
382 |
375 |
0.00 |
|
|
|
10 |
Au |
715 |
702 |
6.66 |
|
|
|
11 |
Au |
520 |
510 |
313.17 |
|
|
|
12 |
Au |
354 |
347 |
207.44 |
|
|
|
13 |
Au |
120 |
117 |
2.81 |
|
|
|
14 |
Bg |
800 |
785 |
0.00 |
|
|
|
15 |
Bg |
712 |
699 |
0.00 |
|
|
|
16 |
Bg |
409 |
401 |
0.00 |
|
|
|
17 |
Bu |
3630 |
3562 |
196.46 |
|
|
|
18 |
Bu |
3446 |
3381 |
137.17 |
|
|
|
19 |
Bu |
1813 |
1779 |
482.59 |
|
|
|
20 |
Bu |
1528 |
1500 |
420.80 |
|
|
|
21 |
Bu |
1307 |
1283 |
30.07 |
|
|
|
22 |
Bu |
1080 |
1060 |
30.88 |
|
|
|
23 |
Bu |
551 |
541 |
14.75 |
|
|
|
24 |
Bu |
278 |
273 |
50.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15928.6 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 15630.7 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.465 |
|
|
|
2 |
C |
0.465 |
|
|
|
3 |
O |
-0.466 |
|
|
|
4 |
O |
-0.466 |
|
|
|
5 |
N |
-0.740 |
|
|
|
6 |
N |
-0.740 |
|
|
|
7 |
H |
0.362 |
|
|
|
8 |
H |
0.378 |
|
|
|
9 |
H |
0.362 |
|
|
|
10 |
H |
0.378 |
|
|
|
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 |
-31.136 |
11.577 |
0.000 |
y |
11.577 |
-30.043 |
0.000 |
z |
0.000 |
0.000 |
-34.904 |
|
Traceless |
| x | y | z |
x |
1.338 |
11.577 |
0.000 |
y |
11.577 |
2.977 |
0.000 |
z |
0.000 |
0.000 |
-4.315 |
|
Polar |
3z2-r2 | -8.629 |
x2-y2 | -1.093 |
xy | 11.577 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.739 |
0.676 |
0.000 |
y |
0.676 |
6.501 |
0.000 |
z |
0.000 |
0.000 |
2.588 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |