Vibrational Frequencies calculated at BLYP/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' |
2618 |
2598 |
94.05 |
149.16 |
0.33 |
0.50 |
| 2 |
A' |
1736 |
1723 |
51.24 |
12.80 |
0.40 |
0.57 |
| 3 |
A' |
1094 |
1086 |
29.00 |
17.71 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2724.1 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 2703.4 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 BLYP/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.124 |
|
|
|
| 2 |
H |
0.131 |
|
|
|
| 3 |
O |
-0.256 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.028 |
1.364 |
0.000 |
1.707 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.269 |
-1.039 |
0.000 |
| y |
-1.039 |
-11.809 |
0.000 |
| z |
0.000 |
0.000 |
-10.698 |
|
| Traceless |
| | x | y | z |
| x |
-0.015 |
-1.039 |
0.000 |
| y |
-1.039 |
-0.825 |
0.000 |
| z |
0.000 |
0.000 |
0.841 |
|
| Polar |
| 3z2-r2 | 1.681 |
| x2-y2 | 0.540 |
| xy | -1.039 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.569 |
-0.403 |
0.000 |
| y |
-0.403 |
2.645 |
0.000 |
| z |
0.000 |
0.000 |
1.017 |
<r2> (average value of r
2) Å
2
| <r2> |
14.610 |
| (<r2>)1/2 |
3.822 |