Vibrational Frequencies calculated at B1B95/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' |
1975 |
1892 |
411.69 |
|
|
|
2 |
A' |
1800 |
1725 |
405.49 |
|
|
|
3 |
A' |
1431 |
1371 |
234.30 |
|
|
|
4 |
A' |
827 |
792 |
31.32 |
|
|
|
5 |
A' |
694 |
665 |
26.33 |
|
|
|
6 |
A' |
301 |
288 |
31.96 |
|
|
|
7 |
A' |
223 |
214 |
0.97 |
|
|
|
8 |
A" |
493 |
472 |
9.56 |
|
|
|
9 |
A" |
146 |
140 |
0.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3945.3 cm
-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 3779.2 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.354 |
|
|
|
2 |
N |
0.864 |
|
|
|
3 |
O |
-0.203 |
|
|
|
4 |
O |
-0.511 |
|
|
|
5 |
O |
-0.505 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.536 |
-2.161 |
0.000 |
2.226 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.256 |
-0.079 |
0.000 |
y |
-0.079 |
7.601 |
0.000 |
z |
0.000 |
0.000 |
2.761 |
<r2> (average value of r
2) Å
2
<r2> |
93.606 |
(<r2>)1/2 |
9.675 |