Vibrational Frequencies calculated at B3LYP/CEP-121G
| 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' |
2710 |
2641 |
88.33 |
198.28 |
0.39 |
0.57 |
| 2 |
A' |
1761 |
1716 |
75.85 |
22.36 |
0.37 |
0.54 |
| 3 |
A' |
1106 |
1078 |
38.25 |
16.52 |
0.70 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 2788.5 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 2717.4 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 B3LYP/CEP-121G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.045 |
|
|
|
| 2 |
H |
0.136 |
|
|
|
| 3 |
O |
-0.091 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.200 |
1.645 |
0.000 |
2.036 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.451 |
-1.239 |
0.000 |
| y |
-1.239 |
-11.946 |
0.000 |
| z |
0.000 |
0.000 |
-10.899 |
|
| Traceless |
| | x | y | z |
| x |
-0.028 |
-1.239 |
0.000 |
| y |
-1.239 |
-0.771 |
0.000 |
| z |
0.000 |
0.000 |
0.799 |
|
| Polar |
| 3z2-r2 | 1.598 |
| x2-y2 | 0.495 |
| xy | -1.239 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.804 |
-0.293 |
0.000 |
| y |
-0.293 |
2.911 |
0.000 |
| z |
0.000 |
0.000 |
1.210 |
<r2> (average value of r
2) Å
2
| <r2> |
13.213 |
| (<r2>)1/2 |
3.635 |