Vibrational Frequencies calculated at HF/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' |
3513 |
2869 |
0.00 |
50.61 |
0.26 |
0.41 |
| 2 |
A' |
1374 |
1122 |
26.33 |
5.80 |
0.63 |
0.77 |
| 3 |
A' |
1257 |
1026 |
3.32 |
4.91 |
0.47 |
0.64 |
Unscaled Zero Point Vibrational Energy (zpe) 3071.7 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 2508.1 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 HF/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.085 |
|
|
|
| 2 |
H |
0.062 |
|
|
|
| 3 |
O |
-0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.433 |
1.078 |
0.000 |
1.161 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-9.851 |
-0.452 |
0.000 |
| y |
-0.452 |
-10.574 |
0.000 |
| z |
0.000 |
0.000 |
-9.555 |
|
| Traceless |
| | x | y | z |
| x |
0.214 |
-0.452 |
0.000 |
| y |
-0.452 |
-0.871 |
0.000 |
| z |
0.000 |
0.000 |
0.657 |
|
| Polar |
| 3z2-r2 | 1.315 |
| x2-y2 | 0.724 |
| xy | -0.452 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.584 |
-0.212 |
0.000 |
| y |
-0.212 |
1.340 |
0.000 |
| z |
0.000 |
0.000 |
0.410 |
<r2> (average value of r
2) Å
2
| <r2> |
14.104 |
| (<r2>)1/2 |
3.756 |