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' |
2710 |
2710 |
83.73 |
142.72 |
0.34 |
0.50 |
| 2 |
A' |
1986 |
1986 |
82.51 |
16.27 |
0.38 |
0.55 |
| 3 |
A' |
1134 |
1134 |
39.26 |
14.77 |
0.71 |
0.83 |
Unscaled Zero Point Vibrational Energy (zpe) 2914.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2914.9 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 wB97X-D/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.137 |
|
|
|
| 2 |
H |
0.131 |
|
|
|
| 3 |
O |
-0.268 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.924 |
1.374 |
0.000 |
1.655 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.061 |
-1.019 |
0.000 |
| y |
-1.019 |
-11.251 |
0.000 |
| z |
0.000 |
0.000 |
-10.600 |
|
| Traceless |
| | x | y | z |
| x |
-0.135 |
-1.019 |
0.000 |
| y |
-1.019 |
-0.420 |
0.000 |
| z |
0.000 |
0.000 |
0.556 |
|
| Polar |
| 3z2-r2 | 1.111 |
| x2-y2 | 0.190 |
| xy | -1.019 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.700 |
-0.350 |
0.000 |
| y |
-0.350 |
2.530 |
0.000 |
| z |
0.000 |
0.000 |
1.120 |
<r2> (average value of r
2) Å
2
| <r2> |
14.014 |
| (<r2>)1/2 |
3.744 |