Vibrational Frequencies calculated at BLYP/aug-cc-pVDZ
| 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' |
2532 |
2527 |
95.48 |
250.24 |
0.39 |
0.56 |
| 2 |
A' |
1825 |
1822 |
82.07 |
21.94 |
0.69 |
0.81 |
| 3 |
A' |
1053 |
1051 |
34.98 |
8.34 |
0.38 |
0.56 |
Unscaled Zero Point Vibrational Energy (zpe) 2704.6 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 2699.5 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/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.386 |
|
|
|
| 2 |
H |
-0.209 |
|
|
|
| 3 |
O |
-0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.949 |
1.205 |
0.000 |
1.534 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.795 |
-1.121 |
0.000 |
| y |
-1.121 |
-12.025 |
0.000 |
| z |
0.000 |
0.000 |
-11.170 |
|
| Traceless |
| | x | y | z |
| x |
-0.198 |
-1.121 |
0.000 |
| y |
-1.121 |
-0.542 |
0.000 |
| z |
0.000 |
0.000 |
0.740 |
|
| Polar |
| 3z2-r2 | 1.480 |
| x2-y2 | 0.230 |
| xy | -1.121 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.771 |
-0.266 |
0.000 |
| y |
-0.266 |
3.313 |
0.000 |
| z |
0.000 |
0.000 |
1.942 |
<r2> (average value of r
2) Å
2
| <r2> |
14.623 |
| (<r2>)1/2 |
3.824 |