Vibrational Frequencies calculated at B3LYP/cc-pVQZ
| 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' |
2644 |
2562 |
84.53 |
208.57 |
0.36 |
0.53 |
| 2 |
A' |
1936 |
1876 |
92.93 |
19.15 |
0.55 |
0.71 |
| 3 |
A' |
1106 |
1072 |
38.48 |
8.56 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 2843.1 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 2754.4 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/cc-pVQZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.127 |
|
|
|
| 2 |
H |
0.062 |
|
|
|
| 3 |
O |
-0.189 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.942 |
1.319 |
0.000 |
1.621 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.494 |
-1.091 |
0.000 |
| y |
-1.091 |
-11.648 |
0.000 |
| z |
0.000 |
0.000 |
-10.960 |
|
| Traceless |
| | x | y | z |
| x |
-0.190 |
-1.091 |
0.000 |
| y |
-1.091 |
-0.421 |
0.000 |
| z |
0.000 |
0.000 |
0.611 |
|
| Polar |
| 3z2-r2 | 1.222 |
| x2-y2 | 0.154 |
| xy | -1.091 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.343 |
-0.284 |
0.000 |
| y |
-0.284 |
2.950 |
0.000 |
| z |
0.000 |
0.000 |
1.694 |
<r2> (average value of r
2) Å
2
| <r2> |
14.189 |
| (<r2>)1/2 |
3.767 |