Vibrational Frequencies calculated at B97D3/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' |
3584 |
3584 |
41.34 |
104.01 |
0.07 |
0.13 |
2 |
A' |
1558 |
1558 |
80.38 |
4.48 |
0.65 |
0.79 |
3 |
A' |
903 |
903 |
83.43 |
8.27 |
0.32 |
0.49 |
4 |
A' |
622 |
622 |
73.48 |
1.52 |
0.19 |
0.31 |
5 |
A" |
3690 |
3690 |
154.05 |
26.99 |
0.75 |
0.86 |
6 |
A" |
827 |
827 |
0.13 |
3.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5591.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5591.9 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 B97D3/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.018 |
|
|
|
2 |
O |
-0.498 |
|
|
|
3 |
H |
0.240 |
|
|
|
4 |
H |
0.240 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.014 |
-4.289 |
0.000 |
4.738 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.313 |
1.755 |
0.000 |
y |
1.755 |
-12.097 |
0.000 |
z |
0.000 |
0.000 |
-10.259 |
|
Traceless |
| x | y | z |
x |
-1.135 |
1.755 |
0.000 |
y |
1.755 |
-0.811 |
0.000 |
z |
0.000 |
0.000 |
1.946 |
|
Polar |
3z2-r2 | 3.892 |
x2-y2 | -0.216 |
xy | 1.755 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.073 |
0.152 |
0.000 |
y |
0.152 |
3.101 |
0.000 |
z |
0.000 |
0.000 |
2.192 |
<r2> (average value of r
2) Å
2
<r2> |
20.122 |
(<r2>)1/2 |
4.486 |