Vibrational Frequencies calculated at PBEPBE/6-311+G(3df,2p)
| 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' |
2567 |
2546 |
88.95 |
206.73 |
0.44 |
0.61 |
| 2 |
A' |
1876 |
1861 |
80.06 |
18.35 |
0.57 |
0.72 |
| 3 |
A' |
1066 |
1058 |
34.92 |
5.26 |
0.45 |
0.62 |
Unscaled Zero Point Vibrational Energy (zpe) 2754.6 cm
-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 2732.0 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/6-311+G(3df,2p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.175 |
|
|
|
| 2 |
H |
0.144 |
|
|
|
| 3 |
O |
-0.319 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.967 |
1.182 |
0.000 |
1.528 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.652 |
-1.180 |
0.000 |
| y |
-1.180 |
-11.863 |
0.000 |
| z |
0.000 |
0.000 |
-11.093 |
|
| Traceless |
| | x | y | z |
| x |
-0.174 |
-1.180 |
0.000 |
| y |
-1.180 |
-0.490 |
0.000 |
| z |
0.000 |
0.000 |
0.665 |
|
| Polar |
| 3z2-r2 | 1.330 |
| x2-y2 | 0.211 |
| xy | -1.180 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.635 |
-0.200 |
0.000 |
| y |
-0.200 |
3.208 |
0.000 |
| z |
0.000 |
0.000 |
1.896 |
<r2> (average value of r
2) Å
2
| <r2> |
14.421 |
| (<r2>)1/2 |
3.797 |