Vibrational Frequencies calculated at mPW1PW91/6-31+G**
| 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' |
2959 |
2816 |
124.31 |
208.06 |
0.41 |
0.58 |
| 2 |
A' |
1737 |
1653 |
74.90 |
16.57 |
0.65 |
0.79 |
| 3 |
A' |
1580 |
1504 |
9.37 |
12.27 |
0.61 |
0.76 |
Unscaled Zero Point Vibrational Energy (zpe) 3138.0 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 2986.7 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 mPW1PW91/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.250 |
|
|
|
| 2 |
N |
-0.234 |
|
|
|
| 3 |
O |
-0.016 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.562 |
0.968 |
0.000 |
1.838 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.172 |
-1.580 |
0.000 |
| y |
-1.580 |
-12.040 |
0.000 |
| z |
0.000 |
0.000 |
-10.591 |
|
| Traceless |
| | x | y | z |
| x |
0.144 |
-1.580 |
0.000 |
| y |
-1.580 |
-1.159 |
0.000 |
| z |
0.000 |
0.000 |
1.015 |
|
| Polar |
| 3z2-r2 | 2.029 |
| x2-y2 | 0.869 |
| xy | -1.580 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.803 |
-0.364 |
0.000 |
| y |
-0.364 |
2.477 |
0.000 |
| z |
0.000 |
0.000 |
1.123 |
<r2> (average value of r
2) Å
2
| <r2> |
14.255 |
| (<r2>)1/2 |
3.776 |