Vibrational Frequencies calculated at B3LYP/aug-cc-pVQZ
| 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' |
3719 |
3603 |
94.79 |
51.08 |
0.17 |
0.29 |
| 2 |
A' |
1749 |
1695 |
415.64 |
2.82 |
0.75 |
0.86 |
| 3 |
A' |
1348 |
1306 |
306.88 |
15.51 |
0.16 |
0.27 |
| 4 |
A' |
1322 |
1280 |
48.07 |
5.12 |
0.62 |
0.76 |
| 5 |
A' |
903 |
875 |
182.44 |
11.40 |
0.08 |
0.15 |
| 6 |
A' |
653 |
633 |
15.97 |
7.56 |
0.35 |
0.52 |
| 7 |
A' |
589 |
571 |
6.86 |
2.26 |
0.54 |
0.70 |
| 8 |
A" |
787 |
762 |
9.46 |
0.03 |
0.75 |
0.86 |
| 9 |
A" |
488 |
473 |
115.38 |
0.80 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5779.1 cm
-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 5599.4 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 B3LYP/aug-cc-pVQZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.930 |
|
|
|
| 2 |
O |
-0.438 |
|
|
|
| 3 |
O |
-0.433 |
|
|
|
| 4 |
O |
-0.389 |
|
|
|
| 5 |
H |
0.330 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.065 |
-2.009 |
0.000 |
2.274 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.381 |
-2.421 |
0.000 |
| y |
-2.421 |
-20.695 |
0.000 |
| z |
0.000 |
0.000 |
-21.177 |
|
| Traceless |
| | x | y | z |
| x |
-3.445 |
-2.421 |
0.000 |
| y |
-2.421 |
2.085 |
0.000 |
| z |
0.000 |
0.000 |
1.361 |
|
| Polar |
| 3z2-r2 | 2.722 |
| x2-y2 | -3.687 |
| xy | -2.421 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.693 |
-0.236 |
0.000 |
| y |
-0.236 |
4.487 |
0.000 |
| z |
0.000 |
0.000 |
2.481 |
<r2> (average value of r
2) Å
2
| <r2> |
55.491 |
| (<r2>)1/2 |
7.449 |