Vibrational Frequencies calculated at PBE1PBE/6-311G**
| 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' |
2885 |
2768 |
156.99 |
216.36 |
0.35 |
0.51 |
| 2 |
A' |
1737 |
1667 |
81.33 |
16.61 |
0.75 |
0.85 |
| 3 |
A' |
1591 |
1527 |
9.12 |
18.47 |
0.66 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 3106.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2980.3 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 PBE1PBE/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.165 |
|
|
|
| 2 |
N |
0.005 |
|
|
|
| 3 |
O |
-0.170 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.463 |
0.924 |
0.000 |
1.730 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-10.852 |
-1.403 |
0.000 |
| y |
-1.403 |
-11.771 |
0.000 |
| z |
0.000 |
0.000 |
-10.309 |
|
| Traceless |
| | x | y | z |
| x |
0.189 |
-1.403 |
0.000 |
| y |
-1.403 |
-1.191 |
0.000 |
| z |
0.000 |
0.000 |
1.002 |
|
| Polar |
| 3z2-r2 | 2.005 |
| x2-y2 | 0.920 |
| xy | -1.403 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.516 |
-0.445 |
0.000 |
| y |
-0.445 |
2.167 |
0.000 |
| z |
0.000 |
0.000 |
0.903 |
<r2> (average value of r
2) Å
2
| <r2> |
14.008 |
| (<r2>)1/2 |
3.743 |