Vibrational Frequencies calculated at PBEPBEultrafine/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 |
A' |
1878 |
1847 |
306.80 |
|
|
|
| 2 |
A' |
1708 |
1680 |
253.82 |
|
|
|
| 3 |
A' |
1346 |
1324 |
243.40 |
|
|
|
| 4 |
A' |
778 |
765 |
51.58 |
|
|
|
| 5 |
A' |
613 |
603 |
6.81 |
|
|
|
| 6 |
A' |
273 |
269 |
11.47 |
|
|
|
| 7 |
A' |
195 |
192 |
0.67 |
|
|
|
| 8 |
A" |
419 |
412 |
4.44 |
|
|
|
| 9 |
A" |
141 |
139 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3674.9 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 3614.3 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 PBEPBEultrafine/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.171 |
|
|
|
| 2 |
N |
0.422 |
|
|
|
| 3 |
O |
-0.031 |
|
|
|
| 4 |
O |
-0.272 |
|
|
|
| 5 |
O |
-0.290 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.438 |
-1.851 |
0.000 |
1.902 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.559 |
0.848 |
-0.002 |
| y |
0.848 |
-26.743 |
-0.002 |
| z |
-0.002 |
-0.002 |
-24.007 |
|
| Traceless |
| | x | y | z |
| x |
-3.184 |
0.848 |
-0.002 |
| y |
0.848 |
-0.460 |
-0.002 |
| z |
-0.002 |
-0.002 |
3.644 |
|
| Polar |
| 3z2-r2 | 7.288 |
| x2-y2 | -1.816 |
| xy | 0.848 |
| xz | -0.002 |
| yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.345 |
-0.185 |
0.001 |
| y |
-0.185 |
6.892 |
0.000 |
| z |
0.001 |
0.000 |
1.787 |
<r2> (average value of r
2) Å
2
| <r2> |
98.884 |
| (<r2>)1/2 |
9.944 |