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 |
A1 |
1909 |
1835 |
0.77 |
|
|
|
2 |
A1 |
1055 |
1014 |
44.96 |
|
|
|
3 |
A1 |
446 |
429 |
2.18 |
|
|
|
4 |
A1 |
255 |
245 |
0.33 |
|
|
|
5 |
A2 |
243 |
233 |
0.00 |
|
|
|
6 |
B1 |
141 |
135 |
0.03 |
|
|
|
7 |
B2 |
1850 |
1778 |
500.90 |
|
|
|
8 |
B2 |
753 |
724 |
0.02 |
|
|
|
9 |
B2 |
462 |
444 |
972.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3556.8 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 3418.8 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 |
O |
-0.232 |
|
|
|
2 |
N |
0.204 |
|
|
|
3 |
N |
0.204 |
|
|
|
4 |
O |
-0.087 |
|
|
|
5 |
O |
-0.087 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.513 |
0.513 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.912 |
0.000 |
0.000 |
y |
0.000 |
-27.861 |
0.000 |
z |
0.000 |
0.000 |
-27.368 |
|
Traceless |
| x | y | z |
x |
3.702 |
0.000 |
0.000 |
y |
0.000 |
-2.221 |
0.000 |
z |
0.000 |
0.000 |
-1.481 |
|
Polar |
3z2-r2 | -2.963 |
x2-y2 | 3.949 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.593 |
0.000 |
0.000 |
y |
0.000 |
7.297 |
0.000 |
z |
0.000 |
0.000 |
2.376 |
<r2> (average value of r
2) Å
2
<r2> |
112.552 |
(<r2>)1/2 |
10.609 |