Vibrational Frequencies calculated at BLYP/daug-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' |
3558 |
3558 |
68.94 |
61.67 |
0.17 |
0.30 |
2 |
A' |
1663 |
1663 |
341.76 |
3.66 |
0.75 |
0.85 |
3 |
A' |
1269 |
1269 |
256.80 |
15.14 |
0.15 |
0.27 |
4 |
A' |
1239 |
1239 |
50.56 |
7.28 |
0.51 |
0.68 |
5 |
A' |
807 |
807 |
164.09 |
10.23 |
0.08 |
0.14 |
6 |
A' |
558 |
558 |
48.72 |
10.83 |
0.31 |
0.48 |
7 |
A' |
527 |
527 |
1.03 |
4.78 |
0.39 |
0.56 |
8 |
A" |
716 |
716 |
4.59 |
0.01 |
0.75 |
0.86 |
9 |
A" |
471 |
471 |
104.39 |
0.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5404.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5404.4 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
1.131 |
|
|
|
2 |
O |
-0.321 |
|
|
|
3 |
O |
-0.522 |
|
|
|
4 |
O |
-0.554 |
|
|
|
5 |
H |
0.266 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.123 |
-1.678 |
0.000 |
2.020 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.251 |
-2.523 |
0.000 |
y |
-2.523 |
-21.183 |
0.000 |
z |
0.000 |
0.000 |
-21.547 |
|
Traceless |
| x | y | z |
x |
-2.886 |
-2.523 |
0.000 |
y |
-2.523 |
1.716 |
0.000 |
z |
0.000 |
0.000 |
1.170 |
|
Polar |
3z2-r2 | 2.340 |
x2-y2 | -3.068 |
xy | -2.523 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.021 |
-0.202 |
0.000 |
y |
-0.202 |
5.093 |
0.000 |
z |
0.000 |
0.000 |
2.666 |
<r2> (average value of r
2) Å
2
<r2> |
57.987 |
(<r2>)1/2 |
7.615 |