Vibrational Frequencies calculated at wB97X-D/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 |
1487 |
1416 |
0.00 |
28.87 |
0.65 |
0.79 |
| 2 |
Ag |
853 |
812 |
0.00 |
28.35 |
0.15 |
0.25 |
| 3 |
Ag |
335 |
319 |
0.00 |
45.35 |
0.31 |
0.47 |
| 4 |
Au |
83 |
79 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
1370 |
1305 |
463.78 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
772 |
735 |
240.17 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
724 |
690 |
0.00 |
0.49 |
0.75 |
0.86 |
| 8 |
B2u |
1902 |
1812 |
757.38 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
264 |
251 |
0.07 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
1871 |
1782 |
0.00 |
11.61 |
0.75 |
0.86 |
| 11 |
B3g |
534 |
508 |
0.00 |
9.04 |
0.75 |
0.86 |
| 12 |
B3u |
469 |
447 |
19.22 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 5331.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5077.4 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 wB97X-D/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.073 |
|
|
|
| 2 |
N |
0.073 |
|
|
|
| 3 |
O |
-0.036 |
|
|
|
| 4 |
O |
-0.036 |
|
|
|
| 5 |
O |
-0.036 |
|
|
|
| 6 |
O |
-0.036 |
|
|
|
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 |
-29.469 |
0.000 |
0.000 |
| y |
0.000 |
-36.364 |
0.000 |
| z |
0.000 |
0.000 |
-34.971 |
|
| Traceless |
| | x | y | z |
| x |
6.199 |
0.000 |
0.000 |
| y |
0.000 |
-4.145 |
0.000 |
| z |
0.000 |
0.000 |
-2.054 |
|
| Polar |
| 3z2-r2 | -4.108 |
| x2-y2 | 6.896 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.638 |
0.000 |
0.000 |
| y |
0.000 |
7.069 |
0.000 |
| z |
0.000 |
0.000 |
7.176 |
<r2> (average value of r
2) Å
2
| <r2> |
125.865 |
| (<r2>)1/2 |
11.219 |