Vibrational Frequencies calculated at SVWN/daug-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' |
2685 |
2685 |
194.02 |
336.90 |
0.32 |
0.48 |
2 |
A' |
1661 |
1661 |
105.60 |
23.22 |
0.70 |
0.83 |
3 |
A' |
1498 |
1498 |
8.90 |
28.98 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 2922.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2922.3 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 SVWN/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.455 |
|
|
|
2 |
N |
-0.054 |
|
|
|
3 |
O |
-0.401 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.340 |
0.786 |
0.000 |
1.554 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.411 |
-1.387 |
0.000 |
y |
-1.387 |
-12.151 |
0.000 |
z |
0.000 |
0.000 |
-10.721 |
|
Traceless |
| x | y | z |
x |
0.025 |
-1.387 |
0.000 |
y |
-1.387 |
-1.085 |
0.000 |
z |
0.000 |
0.000 |
1.060 |
|
Polar |
3z2-r2 | 2.120 |
x2-y2 | 0.740 |
xy | -1.387 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.585 |
-0.467 |
0.000 |
y |
-0.467 |
2.920 |
0.000 |
z |
0.000 |
0.000 |
1.670 |
<r2> (average value of r
2) Å
2
<r2> |
14.357 |
(<r2>)1/2 |
3.789 |