Vibrational Frequencies calculated at HF/SDD
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 |
3986 |
3589 |
0.00 |
|
|
|
2 |
Ag |
3832 |
3450 |
0.00 |
|
|
|
3 |
Ag |
1885 |
1698 |
0.00 |
|
|
|
4 |
Ag |
1793 |
1614 |
0.00 |
|
|
|
5 |
Ag |
1581 |
1424 |
0.00 |
|
|
|
6 |
Ag |
1231 |
1108 |
0.00 |
|
|
|
7 |
Ag |
834 |
751 |
0.00 |
|
|
|
8 |
Ag |
586 |
528 |
0.00 |
|
|
|
9 |
Ag |
436 |
392 |
0.00 |
|
|
|
10 |
Au |
795 |
716 |
953.21 |
|
|
|
11 |
Au |
687 |
618 |
1.23 |
|
|
|
12 |
Au |
475 |
428 |
9.36 |
|
|
|
13 |
Au |
102 |
92 |
23.72 |
|
|
|
14 |
Bg |
923 |
831 |
0.00 |
|
|
|
15 |
Bg |
756 |
681 |
0.00 |
|
|
|
16 |
Bg |
660 |
595 |
0.00 |
|
|
|
17 |
Bu |
3987 |
3590 |
210.40 |
|
|
|
18 |
Bu |
3832 |
3451 |
216.84 |
|
|
|
19 |
Bu |
1832 |
1650 |
966.68 |
|
|
|
20 |
Bu |
1795 |
1616 |
332.64 |
|
|
|
21 |
Bu |
1436 |
1293 |
304.16 |
|
|
|
22 |
Bu |
1216 |
1095 |
0.17 |
|
|
|
23 |
Bu |
628 |
565 |
43.12 |
|
|
|
24 |
Bu |
298 |
268 |
43.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17792.4 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 16020.3 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 HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.421 |
|
|
|
2 |
C |
0.421 |
|
|
|
3 |
O |
-0.439 |
|
|
|
4 |
O |
-0.439 |
|
|
|
5 |
N |
-0.805 |
|
|
|
6 |
N |
-0.805 |
|
|
|
7 |
H |
0.396 |
|
|
|
8 |
H |
0.427 |
|
|
|
9 |
H |
0.396 |
|
|
|
10 |
H |
0.427 |
|
|
|
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 |
-26.311 |
-11.921 |
0.007 |
y |
-11.921 |
-41.128 |
-0.006 |
z |
0.007 |
-0.006 |
-36.214 |
|
Traceless |
| x | y | z |
x |
12.360 |
-11.921 |
0.007 |
y |
-11.921 |
-9.865 |
-0.006 |
z |
0.007 |
-0.006 |
-2.495 |
|
Polar |
3z2-r2 | -4.990 |
x2-y2 | 14.817 |
xy | -11.921 |
xz | 0.007 |
yz | -0.006 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.329 |
-0.429 |
0.001 |
y |
-0.429 |
7.182 |
0.001 |
z |
0.001 |
0.001 |
2.639 |
<r2> (average value of r
2) Å
2
<r2> |
145.944 |
(<r2>)1/2 |
12.081 |