Vibrational Frequencies calculated at B97D3/aug-cc-pVTZ
| 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' |
2608 |
2569 |
91.00 |
222.79 |
0.39 |
0.56 |
| 2 |
A' |
1860 |
1831 |
80.29 |
18.96 |
0.60 |
0.75 |
| 3 |
A' |
1083 |
1066 |
35.78 |
6.66 |
0.36 |
0.53 |
Unscaled Zero Point Vibrational Energy (zpe) 2775.3 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 2732.9 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 B97D3/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.095 |
|
|
|
| 2 |
H |
0.310 |
|
|
|
| 3 |
O |
-0.216 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.934 |
1.235 |
0.000 |
1.548 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.543 |
-1.102 |
0.000 |
| y |
-1.102 |
-11.743 |
0.000 |
| z |
0.000 |
0.000 |
-10.984 |
|
| Traceless |
| | x | y | z |
| x |
-0.180 |
-1.102 |
0.000 |
| y |
-1.102 |
-0.480 |
0.000 |
| z |
0.000 |
0.000 |
0.659 |
|
| Polar |
| 3z2-r2 | 1.318 |
| x2-y2 | 0.200 |
| xy | -1.102 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.717 |
-0.207 |
0.000 |
| y |
-0.207 |
3.263 |
0.000 |
| z |
0.000 |
0.000 |
1.986 |
<r2> (average value of r
2) Å
2
| <r2> |
14.334 |
| (<r2>)1/2 |
3.786 |