Vibrational Frequencies calculated at HF/6-31G**
| 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' |
2890 |
2609 |
100.08 |
149.27 |
0.33 |
0.49 |
| 2 |
A' |
2143 |
1934 |
162.57 |
17.48 |
0.29 |
0.45 |
| 3 |
A' |
1243 |
1122 |
42.49 |
19.94 |
0.59 |
0.74 |
Unscaled Zero Point Vibrational Energy (zpe) 3137.9 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 2832.3 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/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.232 |
|
|
|
| 2 |
H |
0.130 |
|
|
|
| 3 |
O |
-0.362 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.841 |
1.912 |
0.000 |
2.089 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.163 |
-0.912 |
0.000 |
| y |
-0.912 |
-11.183 |
0.000 |
| z |
0.000 |
0.000 |
-10.633 |
|
| Traceless |
| | x | y | z |
| x |
-0.255 |
-0.912 |
0.000 |
| y |
-0.912 |
-0.285 |
0.000 |
| z |
0.000 |
0.000 |
0.540 |
|
| Polar |
| 3z2-r2 | 1.081 |
| x2-y2 | 0.020 |
| xy | -0.912 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.617 |
-0.282 |
0.000 |
| y |
-0.282 |
2.466 |
0.000 |
| z |
0.000 |
0.000 |
1.065 |
<r2> (average value of r
2) Å
2
| <r2> |
13.839 |
| (<r2>)1/2 |
3.720 |