Vibrational Frequencies calculated at PBEPBE/STO-3G
| 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' |
2845 |
2599 |
14.17 |
43.93 |
0.34 |
0.50 |
| 2 |
A' |
1821 |
1664 |
2.74 |
7.42 |
0.19 |
0.32 |
| 3 |
A' |
1124 |
1027 |
32.54 |
6.82 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 2894.8 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 2644.7 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.017 |
|
|
|
| 2 |
H |
0.077 |
|
|
|
| 3 |
O |
-0.094 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.824 |
0.502 |
0.000 |
0.965 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-9.837 |
-0.821 |
0.000 |
| y |
-0.821 |
-10.727 |
0.000 |
| z |
0.000 |
0.000 |
-9.592 |
|
| Traceless |
| | x | y | z |
| x |
0.323 |
-0.821 |
0.000 |
| y |
-0.821 |
-1.012 |
0.000 |
| z |
0.000 |
0.000 |
0.690 |
|
| Polar |
| 3z2-r2 | 1.380 |
| x2-y2 | 0.890 |
| xy | -0.821 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.723 |
-0.205 |
0.000 |
| y |
-0.205 |
1.460 |
0.000 |
| z |
0.000 |
0.000 |
0.502 |
<r2> (average value of r
2) Å
2
| <r2> |
14.097 |
| (<r2>)1/2 |
3.755 |