Vibrational Frequencies calculated at wB97X-D/6-31G
| 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' |
2830 |
2830 |
68.25 |
151.43 |
0.34 |
0.51 |
| 2 |
A' |
1868 |
1868 |
67.50 |
16.19 |
0.34 |
0.51 |
| 3 |
A' |
1139 |
1139 |
39.09 |
16.24 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 2918.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2918.0 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 wB97X-D/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.128 |
|
|
|
| 2 |
H |
0.170 |
|
|
|
| 3 |
O |
-0.298 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.121 |
1.680 |
0.000 |
2.020 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.189 |
-1.160 |
0.000 |
| y |
-1.160 |
-11.663 |
0.000 |
| z |
0.000 |
0.000 |
-10.677 |
|
| Traceless |
| | x | y | z |
| x |
-0.019 |
-1.160 |
0.000 |
| y |
-1.160 |
-0.730 |
0.000 |
| z |
0.000 |
0.000 |
0.750 |
|
| Polar |
| 3z2-r2 | 1.500 |
| x2-y2 | 0.474 |
| xy | -1.160 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.494 |
-0.315 |
0.000 |
| y |
-0.315 |
2.610 |
0.000 |
| z |
0.000 |
0.000 |
1.004 |
<r2> (average value of r
2) Å
2
| <r2> |
14.351 |
| (<r2>)1/2 |
3.788 |