Vibrational Frequencies calculated at wB97X-D/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' |
3310 |
3169 |
0.51 |
|
|
|
2 |
A' |
3147 |
3012 |
3.04 |
|
|
|
3 |
A' |
1578 |
1510 |
40.20 |
|
|
|
4 |
A' |
1410 |
1350 |
11.55 |
|
|
|
5 |
A' |
1248 |
1194 |
26.62 |
|
|
|
6 |
A' |
971 |
930 |
130.34 |
|
|
|
7 |
A' |
545 |
522 |
0.06 |
|
|
|
8 |
A" |
972 |
930 |
33.05 |
|
|
|
9 |
A" |
689 |
660 |
3.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6934.4 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 6638.3 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.034 |
|
|
|
2 |
C |
0.749 |
|
|
|
3 |
H |
-0.125 |
|
|
|
4 |
H |
-0.171 |
|
|
|
5 |
O |
-0.487 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.437 |
-0.379 |
0.000 |
4.453 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.714 |
-0.561 |
0.000 |
y |
-0.561 |
-16.566 |
0.000 |
z |
0.000 |
0.000 |
-17.490 |
|
Traceless |
| x | y | z |
x |
0.313 |
-0.561 |
0.000 |
y |
-0.561 |
0.537 |
0.000 |
z |
0.000 |
0.000 |
-0.850 |
|
Polar |
3z2-r2 | -1.700 |
x2-y2 | -0.149 |
xy | -0.561 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.689 |
-0.059 |
0.000 |
y |
-0.059 |
3.103 |
0.000 |
z |
0.000 |
0.000 |
2.439 |
<r2> (average value of r
2) Å
2
<r2> |
37.119 |
(<r2>)1/2 |
6.093 |