Vibrational Frequencies calculated at wB97X-D/aug-cc-pVQZ
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' |
3291 |
3291 |
0.53 |
|
|
|
2 |
A' |
3139 |
3139 |
3.68 |
|
|
|
3 |
A' |
1591 |
1591 |
40.91 |
|
|
|
4 |
A' |
1421 |
1421 |
12.48 |
|
|
|
5 |
A' |
1258 |
1258 |
25.48 |
|
|
|
6 |
A' |
972 |
972 |
131.46 |
|
|
|
7 |
A' |
546 |
546 |
0.04 |
|
|
|
8 |
A" |
974 |
974 |
32.26 |
|
|
|
9 |
A" |
694 |
694 |
3.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6943.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6943.4 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-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.146 |
|
|
|
2 |
C |
-0.163 |
|
|
|
3 |
H |
0.356 |
|
|
|
4 |
H |
0.415 |
|
|
|
5 |
O |
-0.462 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.379 |
-0.328 |
0.000 |
4.391 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.643 |
-0.622 |
0.000 |
y |
-0.622 |
-16.483 |
0.000 |
z |
0.000 |
0.000 |
-17.363 |
|
Traceless |
| x | y | z |
x |
0.280 |
-0.622 |
0.000 |
y |
-0.622 |
0.520 |
0.000 |
z |
0.000 |
0.000 |
-0.800 |
|
Polar |
3z2-r2 | -1.601 |
x2-y2 | -0.160 |
xy | -0.622 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.662 |
-0.058 |
0.000 |
y |
-0.058 |
3.204 |
0.000 |
z |
0.000 |
0.000 |
2.590 |
<r2> (average value of r
2) Å
2
<r2> |
36.888 |
(<r2>)1/2 |
6.074 |