Vibrational Frequencies calculated at M06-2X/aug-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' |
3780 |
3780 |
122.96 |
43.02 |
0.17 |
0.29 |
| 2 |
A' |
1834 |
1834 |
479.60 |
2.82 |
0.73 |
0.85 |
| 3 |
A' |
1432 |
1432 |
288.11 |
15.64 |
0.20 |
0.34 |
| 4 |
A' |
1374 |
1374 |
94.11 |
3.15 |
0.66 |
0.80 |
| 5 |
A' |
984 |
984 |
160.16 |
12.40 |
0.07 |
0.13 |
| 6 |
A' |
702 |
702 |
0.20 |
4.11 |
0.47 |
0.64 |
| 7 |
A' |
617 |
617 |
9.70 |
1.81 |
0.64 |
0.78 |
| 8 |
A" |
816 |
816 |
13.35 |
0.05 |
0.75 |
0.86 |
| 9 |
A" |
511 |
511 |
121.09 |
0.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6024.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6024.5 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 M06-2X/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
1.096 |
|
|
|
| 2 |
O |
-0.351 |
|
|
|
| 3 |
O |
-0.473 |
|
|
|
| 4 |
O |
-0.449 |
|
|
|
| 5 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.038 |
-2.237 |
0.000 |
2.466 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.451 |
-2.395 |
0.000 |
| y |
-2.395 |
-20.430 |
0.000 |
| z |
0.000 |
0.000 |
-21.279 |
|
| Traceless |
| | x | y | z |
| x |
-3.596 |
-2.395 |
0.000 |
| y |
-2.395 |
2.436 |
0.000 |
| z |
0.000 |
0.000 |
1.161 |
|
| Polar |
| 3z2-r2 | 2.321 |
| x2-y2 | -4.021 |
| xy | -2.395 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.533 |
-0.282 |
0.000 |
| y |
-0.282 |
4.061 |
0.000 |
| z |
0.000 |
0.000 |
2.296 |
<r2> (average value of r
2) Å
2
| <r2> |
54.779 |
| (<r2>)1/2 |
7.401 |