Vibrational Frequencies calculated at wB97X-D/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' |
2707 |
2590 |
71.44 |
205.05 |
0.37 |
0.55 |
2 |
A' |
1973 |
1887 |
99.97 |
17.60 |
0.52 |
0.68 |
3 |
A' |
1112 |
1064 |
41.77 |
4.41 |
0.41 |
0.58 |
Unscaled Zero Point Vibrational Energy (zpe) 2895.8 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 2770.1 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.092 |
|
|
|
2 |
H |
0.381 |
|
|
|
3 |
O |
-0.289 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.995 |
1.353 |
0.000 |
1.679 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.430 |
-1.201 |
0.000 |
y |
-1.201 |
-11.575 |
0.000 |
z |
0.000 |
0.000 |
-10.930 |
|
Traceless |
| x | y | z |
x |
-0.178 |
-1.201 |
0.000 |
y |
-1.201 |
-0.394 |
0.000 |
z |
0.000 |
0.000 |
0.572 |
|
Polar |
3z2-r2 | 1.144 |
x2-y2 | 0.144 |
xy | -1.201 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.570 |
-0.150 |
0.000 |
y |
-0.150 |
3.148 |
0.000 |
z |
0.000 |
0.000 |
1.946 |
<r2> (average value of r
2) Å
2
<r2> |
14.135 |
(<r2>)1/2 |
3.760 |