Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
| 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' |
2517 |
2503 |
87.69 |
129.58 |
0.34 |
0.51 |
| 2 |
A' |
1855 |
1845 |
62.77 |
13.49 |
0.38 |
0.55 |
| 3 |
A' |
1085 |
1079 |
32.48 |
12.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2728.7 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 2713.6 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(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.093 |
|
|
|
| 2 |
H |
0.124 |
|
|
|
| 3 |
O |
-0.032 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.824 |
1.040 |
0.000 |
1.327 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.127 |
-0.936 |
0.000 |
| y |
-0.936 |
-11.402 |
0.000 |
| z |
0.000 |
0.000 |
-10.663 |
|
| Traceless |
| | x | y | z |
| x |
-0.094 |
-0.936 |
0.000 |
| y |
-0.936 |
-0.508 |
0.000 |
| z |
0.000 |
0.000 |
0.602 |
|
| Polar |
| 3z2-r2 | 1.204 |
| x2-y2 | 0.275 |
| xy | -0.936 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.937 |
-0.392 |
0.000 |
| y |
-0.392 |
2.595 |
0.000 |
| z |
0.000 |
0.000 |
1.358 |
<r2> (average value of r
2) Å
2
| <r2> |
14.197 |
| (<r2>)1/2 |
3.768 |