Vibrational Frequencies calculated at PBEPBE/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' |
3639 |
3598 |
62.80 |
|
|
|
2 |
A' |
1732 |
1712 |
193.25 |
|
|
|
3 |
A' |
1226 |
1212 |
163.28 |
|
|
|
4 |
A' |
773 |
764 |
104.45 |
|
|
|
5 |
A' |
553 |
547 |
138.74 |
|
|
|
6 |
A" |
588 |
581 |
108.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4255.2 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 4206.7 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 PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.345 |
|
|
|
2 |
O |
-0.193 |
|
|
|
3 |
N |
-0.199 |
|
|
|
4 |
O |
0.047 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.930 |
0.655 |
0.000 |
2.038 |
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 |
4.469 |
-0.655 |
0.000 |
y |
-0.655 |
2.740 |
0.000 |
z |
0.000 |
0.000 |
1.883 |
<r2> (average value of r
2) Å
2
<r2> |
35.461 |
(<r2>)1/2 |
5.955 |