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' |
3076 |
2777 |
35.96 |
107.78 |
0.26 |
0.41 |
| 2 |
A' |
1901 |
1716 |
92.14 |
70.82 |
0.34 |
0.50 |
| 3 |
A' |
1246 |
1125 |
35.81 |
33.84 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 3111.2 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 2809.1 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/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.242 |
|
|
|
| 2 |
H |
0.177 |
|
|
|
| 3 |
O |
-0.419 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.974 |
2.366 |
0.000 |
2.558 |
| CHELPG |
-0.750 |
2.420 |
0.000 |
2.534 |
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.280 |
-0.988 |
0.000 |
| y |
-0.988 |
-11.663 |
0.000 |
| z |
0.000 |
0.000 |
-10.778 |
|
| Traceless |
| | x | y | z |
| x |
-0.060 |
-0.988 |
0.000 |
| y |
-0.988 |
-0.634 |
0.000 |
| z |
0.000 |
0.000 |
0.694 |
|
| Polar |
| 3z2-r2 | 1.388 |
| x2-y2 | 0.383 |
| xy | -0.988 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.443 |
-0.302 |
0.000 |
| y |
-0.302 |
2.586 |
0.000 |
| z |
0.000 |
0.000 |
0.918 |
<r2> (average value of r
2) Å
2
| <r2> |
14.222 |
| (<r2>)1/2 |
3.771 |