Vibrational Frequencies calculated at PBEPBEultrafine/cc-pVTZ
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' |
3211 |
3189 |
0.27 |
|
|
|
2 |
A' |
3053 |
3032 |
1.68 |
|
|
|
3 |
A' |
1453 |
1443 |
27.69 |
|
|
|
4 |
A' |
1331 |
1322 |
22.33 |
|
|
|
5 |
A' |
1198 |
1190 |
18.70 |
|
|
|
6 |
A' |
974 |
967 |
64.14 |
|
|
|
7 |
A' |
525 |
522 |
0.58 |
|
|
|
8 |
A" |
823 |
817 |
37.27 |
|
|
|
9 |
A" |
650 |
645 |
9.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6608.9 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 6563.3 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 PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.107 |
|
|
|
2 |
C |
-0.005 |
|
|
|
3 |
H |
0.093 |
|
|
|
4 |
H |
0.120 |
|
|
|
5 |
O |
-0.315 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.553 |
-0.334 |
0.000 |
3.568 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.553 |
-0.414 |
0.000 |
y |
-0.414 |
-16.512 |
0.000 |
z |
0.000 |
0.000 |
-17.361 |
|
Traceless |
| x | y | z |
x |
0.383 |
-0.414 |
0.000 |
y |
-0.414 |
0.445 |
0.000 |
z |
0.000 |
0.000 |
-0.828 |
|
Polar |
3z2-r2 | -1.657 |
x2-y2 | -0.041 |
xy | -0.414 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.071 |
-0.060 |
0.000 |
y |
-0.060 |
2.755 |
0.000 |
z |
0.000 |
0.000 |
1.873 |
<r2> (average value of r
2) Å
2
<r2> |
37.746 |
(<r2>)1/2 |
6.144 |