Vibrational Frequencies calculated at LSDA/6-31+G**
| 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 |
3635 |
3580 |
0.00 |
|
|
|
| 2 |
Ag |
3451 |
3399 |
0.00 |
|
|
|
| 3 |
Ag |
1800 |
1773 |
0.00 |
|
|
|
| 4 |
Ag |
1529 |
1506 |
0.00 |
|
|
|
| 5 |
Ag |
1375 |
1354 |
0.00 |
|
|
|
| 6 |
Ag |
1064 |
1048 |
0.00 |
|
|
|
| 7 |
Ag |
766 |
755 |
0.00 |
|
|
|
| 8 |
Ag |
526 |
518 |
0.00 |
|
|
|
| 9 |
Ag |
379 |
373 |
0.00 |
|
|
|
| 10 |
Au |
689 |
678 |
4.02 |
|
|
|
| 11 |
Au |
520 |
512 |
320.67 |
|
|
|
| 12 |
Au |
379 |
373 |
143.27 |
|
|
|
| 13 |
Au |
114 |
112 |
9.33 |
|
|
|
| 14 |
Bg |
797 |
785 |
0.00 |
|
|
|
| 15 |
Bg |
685 |
674 |
0.00 |
|
|
|
| 16 |
Bg |
443 |
436 |
0.00 |
|
|
|
| 17 |
Bu |
3635 |
3581 |
228.88 |
|
|
|
| 18 |
Bu |
3452 |
3400 |
140.31 |
|
|
|
| 19 |
Bu |
1781 |
1754 |
643.51 |
|
|
|
| 20 |
Bu |
1510 |
1488 |
389.46 |
|
|
|
| 21 |
Bu |
1300 |
1280 |
34.84 |
|
|
|
| 22 |
Bu |
1058 |
1042 |
28.06 |
|
|
|
| 23 |
Bu |
551 |
543 |
18.25 |
|
|
|
| 24 |
Bu |
266 |
262 |
49.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15851.3 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 15613.5 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.361 |
|
|
|
| 2 |
C |
0.361 |
|
|
|
| 3 |
O |
-0.538 |
|
|
|
| 4 |
O |
-0.538 |
|
|
|
| 5 |
N |
-0.510 |
|
|
|
| 6 |
N |
-0.510 |
|
|
|
| 7 |
H |
0.340 |
|
|
|
| 8 |
H |
0.347 |
|
|
|
| 9 |
H |
0.340 |
|
|
|
| 10 |
H |
0.347 |
|
|
|
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 |
-32.657 |
12.534 |
0.000 |
| y |
12.534 |
-31.706 |
0.000 |
| z |
0.000 |
0.000 |
-36.360 |
|
| Traceless |
| | x | y | z |
| x |
1.376 |
12.534 |
0.000 |
| y |
12.534 |
2.802 |
0.000 |
| z |
0.000 |
0.000 |
-4.178 |
|
| Polar |
| 3z2-r2 | -8.357 |
| x2-y2 | -0.951 |
| xy | 12.534 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
9.100 |
0.445 |
0.000 |
| y |
0.445 |
7.622 |
0.000 |
| z |
0.000 |
0.000 |
4.385 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |