Vibrational Frequencies calculated at wB97X-D/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' |
2692 |
2692 |
75.08 |
135.92 |
0.35 |
0.52 |
| 2 |
A' |
1984 |
1984 |
78.35 |
15.90 |
0.33 |
0.50 |
| 3 |
A' |
1125 |
1125 |
42.14 |
11.38 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 2900.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2900.6 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 wB97X-D/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.076 |
|
|
|
| 2 |
H |
0.159 |
|
|
|
| 3 |
O |
-0.083 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.898 |
1.278 |
0.000 |
1.562 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.019 |
-1.041 |
0.000 |
| y |
-1.041 |
-11.175 |
0.000 |
| z |
0.000 |
0.000 |
-10.612 |
|
| Traceless |
| | x | y | z |
| x |
-0.126 |
-1.041 |
0.000 |
| y |
-1.041 |
-0.359 |
0.000 |
| z |
0.000 |
0.000 |
0.485 |
|
| Polar |
| 3z2-r2 | 0.969 |
| x2-y2 | 0.155 |
| xy | -1.041 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.880 |
-0.327 |
0.000 |
| y |
-0.327 |
2.561 |
0.000 |
| z |
0.000 |
0.000 |
1.357 |
<r2> (average value of r
2) Å
2
| <r2> |
13.941 |
| (<r2>)1/2 |
3.734 |