Vibrational Frequencies calculated at B2PLYP/3-21G
| 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' |
2703 |
2703 |
85.58 |
136.30 |
0.32 |
0.49 |
| 2 |
A' |
1764 |
1764 |
32.69 |
9.66 |
0.42 |
0.59 |
| 3 |
A' |
1133 |
1133 |
28.44 |
15.99 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 2799.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2799.9 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 B2PLYP/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.151 |
|
|
|
| 2 |
H |
0.183 |
|
|
|
| 3 |
O |
-0.334 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.006 |
1.277 |
0.000 |
1.626 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.249 |
-1.054 |
-0.001 |
| y |
-1.054 |
-11.655 |
-0.002 |
| z |
-0.001 |
-0.002 |
-10.693 |
|
| Traceless |
| | x | y | z |
| x |
-0.075 |
-1.054 |
-0.001 |
| y |
-1.054 |
-0.684 |
-0.002 |
| z |
-0.001 |
-0.002 |
0.759 |
|
| Polar |
| 3z2-r2 | 1.517 |
| x2-y2 | 0.406 |
| xy | -1.054 |
| xz | -0.001 |
| yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.347 |
-0.369 |
0.000 |
| y |
-0.369 |
2.357 |
0.000 |
| z |
0.000 |
0.000 |
0.893 |
<r2> (average value of r
2) Å
2
| <r2> |
14.483 |
| (<r2>)1/2 |
3.806 |