Vibrational Frequencies calculated at B1B95/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' |
1981 |
1904 |
376.49 |
|
|
|
| 2 |
A' |
1822 |
1752 |
329.59 |
|
|
|
| 3 |
A' |
1431 |
1376 |
280.96 |
|
|
|
| 4 |
A' |
831 |
799 |
46.02 |
|
|
|
| 5 |
A' |
690 |
663 |
16.63 |
|
|
|
| 6 |
A' |
308 |
296 |
21.76 |
|
|
|
| 7 |
A' |
223 |
215 |
1.61 |
|
|
|
| 8 |
A" |
484 |
465 |
8.05 |
|
|
|
| 9 |
A" |
158 |
152 |
0.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3963.9 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 3810.1 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 B1B95/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.131 |
|
|
|
| 2 |
N |
0.238 |
|
|
|
| 3 |
O |
0.027 |
|
|
|
| 4 |
O |
-0.195 |
|
|
|
| 5 |
O |
-0.201 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.552 |
-1.953 |
0.000 |
2.030 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.801 |
1.015 |
0.000 |
| y |
1.015 |
-27.115 |
0.000 |
| z |
0.000 |
0.000 |
-23.648 |
|
| Traceless |
| | x | y | z |
| x |
-3.420 |
1.015 |
0.000 |
| y |
1.015 |
-0.891 |
0.000 |
| z |
0.000 |
0.000 |
4.311 |
|
| Polar |
| 3z2-r2 | 8.621 |
| x2-y2 | -1.686 |
| xy | 1.015 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.117 |
-0.283 |
0.000 |
| y |
-0.283 |
6.237 |
0.000 |
| z |
0.000 |
0.000 |
1.533 |
<r2> (average value of r
2) Å
2
| <r2> |
93.639 |
| (<r2>)1/2 |
9.677 |