Vibrational Frequencies calculated at mPW1PW91/aug-cc-pVTZ
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 |
3766 |
3608 |
54.91 |
|
|
|
2 |
A |
1841 |
1764 |
442.23 |
|
|
|
3 |
A |
1459 |
1398 |
63.61 |
|
|
|
4 |
A |
1387 |
1329 |
223.78 |
|
|
|
5 |
A |
1046 |
1002 |
29.95 |
|
|
|
6 |
A |
840 |
805 |
134.74 |
|
|
|
7 |
A |
778 |
745 |
10.46 |
|
|
|
8 |
A |
698 |
669 |
11.15 |
|
|
|
9 |
A |
503 |
482 |
19.10 |
|
|
|
10 |
A |
375 |
359 |
52.63 |
|
|
|
11 |
A |
311 |
298 |
32.94 |
|
|
|
12 |
A |
152 |
145 |
11.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6577.9 cm
-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 6302.3 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 mPW1PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
1.135 |
|
|
|
2 |
O |
-0.159 |
|
|
|
3 |
O |
-0.213 |
|
|
|
4 |
O |
-0.518 |
|
|
|
5 |
O |
-0.473 |
|
|
|
6 |
H |
0.228 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.491 |
0.463 |
1.426 |
2.114 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.859 |
-0.846 |
-3.107 |
y |
-0.846 |
-29.581 |
0.657 |
z |
-3.107 |
0.657 |
-24.757 |
|
Traceless |
| x | y | z |
x |
0.310 |
-0.846 |
-3.107 |
y |
-0.846 |
-3.773 |
0.657 |
z |
-3.107 |
0.657 |
3.464 |
|
Polar |
3z2-r2 | 6.927 |
x2-y2 | 2.722 |
xy | -0.846 |
xz | -3.107 |
yz | 0.657 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.378 |
-0.383 |
-0.124 |
y |
-0.383 |
4.922 |
0.044 |
z |
-0.124 |
0.044 |
3.043 |
<r2> (average value of r
2) Å
2
<r2> |
92.481 |
(<r2>)1/2 |
9.617 |