Vibrational Frequencies calculated at PBEPBEultrafine/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' |
2571 |
2555 |
97.06 |
256.15 |
0.39 |
0.56 |
2 |
A' |
1854 |
1843 |
80.73 |
20.93 |
0.69 |
0.81 |
3 |
A' |
1050 |
1043 |
34.42 |
8.14 |
0.37 |
0.54 |
Unscaled Zero Point Vibrational Energy (zpe) 2737.2 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 2720.5 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.298 |
|
|
|
2 |
H |
-0.099 |
|
|
|
3 |
O |
-0.199 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.949 |
1.175 |
0.000 |
1.511 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.732 |
-1.144 |
0.000 |
y |
-1.144 |
-11.911 |
0.000 |
z |
0.000 |
0.000 |
-11.123 |
|
Traceless |
| x | y | z |
x |
-0.216 |
-1.144 |
0.000 |
y |
-1.144 |
-0.483 |
0.000 |
z |
0.000 |
0.000 |
0.699 |
|
Polar |
3z2-r2 | 1.398 |
x2-y2 | 0.178 |
xy | -1.144 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.766 |
-0.258 |
0.000 |
y |
-0.258 |
3.292 |
0.000 |
z |
0.000 |
0.000 |
1.930 |
<r2> (average value of r
2) Å
2
<r2> |
14.557 |
(<r2>)1/2 |
3.815 |