Vibrational Frequencies calculated at HF/6-31G(2df,p)
| 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 |
3982 |
3606 |
0.00 |
|
|
|
| 2 |
Ag |
3839 |
3476 |
0.00 |
|
|
|
| 3 |
Ag |
1993 |
1805 |
0.00 |
|
|
|
| 4 |
Ag |
1762 |
1596 |
0.00 |
|
|
|
| 5 |
Ag |
1556 |
1409 |
0.00 |
|
|
|
| 6 |
Ag |
1210 |
1095 |
0.00 |
|
|
|
| 7 |
Ag |
838 |
759 |
0.00 |
|
|
|
| 8 |
Ag |
578 |
523 |
0.00 |
|
|
|
| 9 |
Ag |
438 |
397 |
0.00 |
|
|
|
| 10 |
Au |
717 |
649 |
16.20 |
|
|
|
| 11 |
Au |
528 |
478 |
170.77 |
|
|
|
| 12 |
Au |
358 |
324 |
361.07 |
|
|
|
| 13 |
Au |
87 |
79 |
3.93 |
|
|
|
| 14 |
Bg |
944 |
855 |
0.00 |
|
|
|
| 15 |
Bg |
683 |
618 |
0.00 |
|
|
|
| 16 |
Bg |
363 |
329 |
0.00 |
|
|
|
| 17 |
Bu |
3983 |
3606 |
207.13 |
|
|
|
| 18 |
Bu |
3839 |
3476 |
163.17 |
|
|
|
| 19 |
Bu |
1950 |
1766 |
857.59 |
|
|
|
| 20 |
Bu |
1747 |
1582 |
342.45 |
|
|
|
| 21 |
Bu |
1411 |
1277 |
251.59 |
|
|
|
| 22 |
Bu |
1191 |
1078 |
1.16 |
|
|
|
| 23 |
Bu |
631 |
571 |
41.47 |
|
|
|
| 24 |
Bu |
305 |
277 |
38.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17465.6 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 15815.1 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 HF/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.485 |
|
|
|
| 2 |
C |
0.485 |
|
|
|
| 3 |
O |
-0.500 |
|
|
|
| 4 |
O |
-0.500 |
|
|
|
| 5 |
N |
-0.635 |
|
|
|
| 6 |
N |
-0.635 |
|
|
|
| 7 |
H |
0.314 |
|
|
|
| 8 |
H |
0.336 |
|
|
|
| 9 |
H |
0.314 |
|
|
|
| 10 |
H |
0.336 |
|
|
|
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 |
-30.415 |
-11.624 |
0.000 |
| y |
-11.624 |
-32.537 |
0.000 |
| z |
0.000 |
0.000 |
-34.572 |
|
| Traceless |
| | x | y | z |
| x |
3.139 |
-11.624 |
0.000 |
| y |
-11.624 |
-0.044 |
0.000 |
| z |
0.000 |
0.000 |
-3.096 |
|
| Polar |
| 3z2-r2 | -6.191 |
| x2-y2 | 2.122 |
| xy | -11.624 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.963 |
-0.189 |
0.000 |
| y |
-0.189 |
5.868 |
0.000 |
| z |
0.000 |
0.000 |
3.199 |
<r2> (average value of r
2) Å
2
| <r2> |
142.007 |
| (<r2>)1/2 |
11.917 |