Vibrational Frequencies calculated at B97D3/aug-cc-pVDZ
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' |
2604 |
2604 |
92.20 |
220.56 |
0.38 |
0.55 |
2 |
A' |
1848 |
1848 |
77.27 |
19.68 |
0.57 |
0.73 |
3 |
A' |
1070 |
1070 |
37.13 |
6.08 |
0.46 |
0.63 |
Unscaled Zero Point Vibrational Energy (zpe) 2761.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2761.0 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 B97D3/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.332 |
|
|
|
2 |
H |
-0.111 |
|
|
|
3 |
O |
-0.221 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.949 |
1.247 |
0.000 |
1.567 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.589 |
-1.120 |
0.000 |
y |
-1.120 |
-11.816 |
0.000 |
z |
0.000 |
0.000 |
-11.007 |
|
Traceless |
| x | y | z |
x |
-0.178 |
-1.120 |
0.000 |
y |
-1.120 |
-0.518 |
0.000 |
z |
0.000 |
0.000 |
0.696 |
|
Polar |
3z2-r2 | 1.392 |
x2-y2 | 0.227 |
xy | -1.120 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.664 |
-0.214 |
0.000 |
y |
-0.214 |
3.262 |
0.000 |
z |
0.000 |
0.000 |
1.915 |
<r2> (average value of r
2) Å
2
<r2> |
14.454 |
(<r2>)1/2 |
3.802 |