Vibrational Frequencies calculated at PBEPBE/aug-cc-pVDZ
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 |
3589 |
3567 |
42.19 |
|
|
|
2 |
A |
3326 |
3306 |
1.17 |
|
|
|
3 |
A |
1535 |
1525 |
32.99 |
|
|
|
4 |
A |
1515 |
1506 |
216.10 |
|
|
|
5 |
A |
1177 |
1169 |
101.78 |
|
|
|
6 |
A |
1054 |
1047 |
71.18 |
|
|
|
7 |
A |
707 |
702 |
2.49 |
|
|
|
8 |
A |
595 |
592 |
0.67 |
|
|
|
9 |
A |
290 |
288 |
179.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6892.8 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 6850.7 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 PBEPBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.544 |
|
|
|
2 |
N |
0.222 |
|
|
|
3 |
N |
0.315 |
|
|
|
4 |
H |
-0.018 |
|
|
|
5 |
H |
0.024 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.611 |
0.759 |
-0.003 |
3.690 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.645 |
0.398 |
-0.005 |
y |
0.398 |
-17.370 |
-0.001 |
z |
-0.005 |
-0.001 |
-18.114 |
|
Traceless |
| x | y | z |
x |
2.097 |
0.398 |
-0.005 |
y |
0.398 |
-0.491 |
-0.001 |
z |
-0.005 |
-0.001 |
-1.606 |
|
Polar |
3z2-r2 | -3.212 |
x2-y2 | 1.725 |
xy | 0.398 |
xz | -0.005 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.787 |
0.083 |
0.001 |
y |
0.083 |
3.938 |
-0.000 |
z |
0.001 |
-0.000 |
2.696 |
<r2> (average value of r
2) Å
2
<r2> |
36.894 |
(<r2>)1/2 |
6.074 |