Vibrational Frequencies calculated at PBEPBE/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' |
3595 |
3574 |
49.20 |
|
|
|
2 |
A' |
1743 |
1733 |
156.94 |
|
|
|
3 |
A' |
1220 |
1213 |
155.21 |
|
|
|
4 |
A' |
793 |
789 |
86.35 |
|
|
|
5 |
A' |
555 |
552 |
100.38 |
|
|
|
6 |
A" |
595 |
591 |
84.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4250.4 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 4225.8 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 PBEPBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.158 |
|
|
|
2 |
O |
-0.158 |
|
|
|
3 |
N |
0.096 |
|
|
|
4 |
O |
-0.095 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.770 |
0.546 |
0.000 |
1.852 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.288 |
0.502 |
0.000 |
y |
0.502 |
-17.706 |
0.000 |
z |
0.000 |
0.000 |
-15.566 |
|
Traceless |
| x | y | z |
x |
3.348 |
0.502 |
0.000 |
y |
0.502 |
-3.279 |
0.000 |
z |
0.000 |
0.000 |
-0.069 |
|
Polar |
3z2-r2 | -0.139 |
x2-y2 | 4.418 |
xy | 0.502 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.888 |
-0.573 |
0.000 |
y |
-0.573 |
1.855 |
0.000 |
z |
0.000 |
0.000 |
1.054 |
<r2> (average value of r
2) Å
2
<r2> |
34.950 |
(<r2>)1/2 |
5.912 |