Vibrational Frequencies calculated at HF/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' |
4079 |
3714 |
84.52 |
72.74 |
0.05 |
0.10 |
2 |
A' |
1733 |
1578 |
105.35 |
1.78 |
0.75 |
0.86 |
3 |
A' |
864 |
786 |
230.06 |
0.26 |
0.59 |
0.74 |
4 |
A' |
523 |
476 |
112.61 |
3.37 |
0.19 |
0.31 |
5 |
A" |
4181 |
3807 |
199.52 |
22.67 |
0.75 |
0.86 |
6 |
A" |
900 |
819 |
1.80 |
1.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6139.7 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 5590.8 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 HF/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.182 |
|
|
|
2 |
O |
-0.320 |
|
|
|
3 |
H |
0.251 |
|
|
|
4 |
H |
0.251 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.945 |
-3.594 |
0.000 |
4.087 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.009 |
1.882 |
0.000 |
y |
1.882 |
-11.175 |
0.000 |
z |
0.000 |
0.000 |
-9.774 |
|
Traceless |
| x | y | z |
x |
-1.534 |
1.882 |
0.000 |
y |
1.882 |
-0.284 |
0.000 |
z |
0.000 |
0.000 |
1.817 |
|
Polar |
3z2-r2 | 3.635 |
x2-y2 | -0.834 |
xy | 1.882 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.598 |
0.141 |
0.000 |
y |
0.141 |
2.826 |
0.000 |
z |
0.000 |
0.000 |
1.742 |
<r2> (average value of r
2) Å
2
<r2> |
20.325 |
(<r2>)1/2 |
4.508 |