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 |
4198 |
3789 |
69.17 |
|
|
|
| 2 |
A |
3402 |
3071 |
35.14 |
|
|
|
| 3 |
A |
3264 |
2946 |
35.80 |
|
|
|
| 4 |
A |
1618 |
1460 |
20.95 |
|
|
|
| 5 |
A |
1468 |
1325 |
55.11 |
|
|
|
| 6 |
A |
1289 |
1164 |
121.67 |
|
|
|
| 7 |
A |
1147 |
1036 |
51.52 |
|
|
|
| 8 |
A |
828 |
747 |
28.20 |
|
|
|
| 9 |
A |
405 |
366 |
137.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8810.1 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 7952.0 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 HF/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.015 |
|
|
|
| 2 |
O |
-0.584 |
|
|
|
| 3 |
H |
0.123 |
|
|
|
| 4 |
H |
0.097 |
|
|
|
| 5 |
H |
0.348 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.324 |
1.596 |
0.050 |
1.629 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.339 |
-2.221 |
0.789 |
| y |
-2.221 |
-10.988 |
-0.108 |
| z |
0.789 |
-0.108 |
-13.665 |
|
| Traceless |
| | x | y | z |
| x |
0.988 |
-2.221 |
0.789 |
| y |
-2.221 |
1.514 |
-0.108 |
| z |
0.789 |
-0.108 |
-2.502 |
|
| Polar |
| 3z2-r2 | -5.004 |
| x2-y2 | -0.351 |
| xy | -2.221 |
| xz | 0.789 |
| yz | -0.108 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.380 |
-0.144 |
0.095 |
| y |
-0.144 |
2.160 |
0.017 |
| z |
0.095 |
0.017 |
1.170 |
<r2> (average value of r
2) Å
2
| <r2> |
20.182 |
| (<r2>)1/2 |
4.492 |