Vibrational Frequencies calculated at BLYP/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' |
2659 |
2659 |
207.51 |
324.64 |
0.33 |
0.50 |
2 |
A' |
1557 |
1557 |
79.41 |
12.41 |
0.61 |
0.76 |
3 |
A' |
1486 |
1486 |
22.40 |
37.70 |
0.41 |
0.58 |
Unscaled Zero Point Vibrational Energy (zpe) 2851.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2851.0 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 BLYP/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.431 |
|
|
|
2 |
N |
-0.036 |
|
|
|
3 |
O |
-0.395 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.302 |
0.824 |
0.000 |
1.541 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.511 |
-1.349 |
0.000 |
y |
-1.349 |
-12.220 |
0.000 |
z |
0.000 |
0.000 |
-10.785 |
|
Traceless |
| x | y | z |
x |
-0.008 |
-1.349 |
0.000 |
y |
-1.349 |
-1.072 |
0.000 |
z |
0.000 |
0.000 |
1.080 |
|
Polar |
3z2-r2 | 2.160 |
x2-y2 | 0.709 |
xy | -1.349 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.606 |
-0.457 |
0.000 |
y |
-0.457 |
3.021 |
0.000 |
z |
0.000 |
0.000 |
1.703 |
<r2> (average value of r
2) Å
2
<r2> |
14.601 |
(<r2>)1/2 |
3.821 |