Vibrational Frequencies calculated at PBEPBE/6-311G*
| 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' |
2539 |
2512 |
115.32 |
198.71 |
0.37 |
0.54 |
| 2 |
A' |
1878 |
1859 |
77.54 |
17.68 |
0.61 |
0.76 |
| 3 |
A' |
1092 |
1081 |
34.73 |
14.92 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2754.7 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 2726.1 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/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.052 |
|
|
|
| 2 |
H |
0.193 |
|
|
|
| 3 |
O |
-0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.950 |
1.100 |
0.000 |
1.454 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.320 |
-1.063 |
0.000 |
| y |
-1.063 |
-11.608 |
0.000 |
| z |
0.000 |
0.000 |
-10.858 |
|
| Traceless |
| | x | y | z |
| x |
-0.087 |
-1.063 |
0.000 |
| y |
-1.063 |
-0.519 |
0.000 |
| z |
0.000 |
0.000 |
0.606 |
|
| Polar |
| 3z2-r2 | 1.211 |
| x2-y2 | 0.288 |
| xy | -1.063 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.938 |
-0.395 |
0.000 |
| y |
-0.395 |
2.652 |
0.000 |
| z |
0.000 |
0.000 |
1.230 |
<r2> (average value of r
2) Å
2
| <r2> |
14.267 |
| (<r2>)1/2 |
3.777 |