Vibrational Frequencies calculated at B3LYP/TZVP
| 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' |
3712 |
3583 |
93.56 |
47.90 |
0.26 |
0.41 |
| 2 |
A' |
1746 |
1686 |
414.98 |
1.91 |
0.67 |
0.80 |
| 3 |
A' |
1341 |
1295 |
318.76 |
10.84 |
0.21 |
0.35 |
| 4 |
A' |
1311 |
1266 |
52.54 |
5.98 |
0.60 |
0.75 |
| 5 |
A' |
895 |
864 |
194.75 |
9.73 |
0.09 |
0.16 |
| 6 |
A' |
641 |
619 |
23.61 |
9.74 |
0.43 |
0.60 |
| 7 |
A' |
581 |
561 |
6.64 |
3.80 |
0.60 |
0.75 |
| 8 |
A" |
766 |
740 |
8.64 |
0.09 |
0.75 |
0.86 |
| 9 |
A" |
470 |
454 |
137.28 |
1.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5731.9 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 5533.6 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/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.216 |
|
|
|
| 2 |
O |
-0.213 |
|
|
|
| 3 |
O |
-0.171 |
|
|
|
| 4 |
O |
-0.126 |
|
|
|
| 5 |
H |
0.293 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.186 |
-2.024 |
0.000 |
2.346 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.574 |
-2.667 |
0.000 |
| y |
-2.667 |
-20.819 |
0.000 |
| z |
0.000 |
0.000 |
-21.098 |
|
| Traceless |
| | x | y | z |
| x |
-3.616 |
-2.667 |
0.000 |
| y |
-2.667 |
2.017 |
0.000 |
| z |
0.000 |
0.000 |
1.599 |
|
| Polar |
| 3z2-r2 | 3.197 |
| x2-y2 | -3.755 |
| xy | -2.667 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.283 |
-0.299 |
0.000 |
| y |
-0.299 |
3.839 |
0.000 |
| z |
0.000 |
0.000 |
1.684 |
<r2> (average value of r
2) Å
2
| <r2> |
55.918 |
| (<r2>)1/2 |
7.478 |