Vibrational Frequencies calculated at SVWN/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 |
3591 |
3556 |
62.60 |
|
|
|
2 |
A |
3312 |
3279 |
0.53 |
|
|
|
3 |
A |
1589 |
1574 |
151.29 |
|
|
|
4 |
A |
1491 |
1477 |
109.17 |
|
|
|
5 |
A |
1197 |
1185 |
96.75 |
|
|
|
6 |
A |
1100 |
1090 |
26.90 |
|
|
|
7 |
A |
737 |
730 |
3.99 |
|
|
|
8 |
A |
607 |
601 |
0.92 |
|
|
|
9 |
A |
317 |
314 |
173.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6970.1 cm
-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 6902.5 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 SVWN/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.249 |
|
|
|
2 |
N |
0.045 |
|
|
|
3 |
N |
-0.085 |
|
|
|
4 |
H |
0.124 |
|
|
|
5 |
H |
0.164 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.635 |
0.740 |
-0.000 |
3.709 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.309 |
0.254 |
-0.000 |
y |
0.254 |
-16.955 |
-0.001 |
z |
-0.000 |
-0.001 |
-17.592 |
|
Traceless |
| x | y | z |
x |
1.965 |
0.254 |
-0.000 |
y |
0.254 |
-0.504 |
-0.001 |
z |
-0.000 |
-0.001 |
-1.460 |
|
Polar |
3z2-r2 | -2.921 |
x2-y2 | 1.646 |
xy | 0.254 |
xz | -0.000 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.922 |
0.116 |
0.000 |
y |
0.116 |
3.222 |
0.000 |
z |
0.000 |
0.000 |
1.806 |
<r2> (average value of r
2) Å
2
<r2> |
35.750 |
(<r2>)1/2 |
5.979 |