Vibrational Frequencies calculated at B3LYP/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' |
3268 |
3167 |
0.47 |
|
|
|
2 |
A' |
3118 |
3021 |
3.10 |
|
|
|
3 |
A' |
1545 |
1497 |
30.73 |
|
|
|
4 |
A' |
1404 |
1361 |
17.24 |
|
|
|
5 |
A' |
1247 |
1208 |
18.34 |
|
|
|
6 |
A' |
920 |
892 |
106.90 |
|
|
|
7 |
A' |
531 |
514 |
0.09 |
|
|
|
8 |
A" |
953 |
923 |
30.84 |
|
|
|
9 |
A" |
676 |
655 |
4.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6831.1 cm
-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 6618.6 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 B3LYP/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.180 |
|
|
|
2 |
C |
-0.440 |
|
|
|
3 |
H |
0.502 |
|
|
|
4 |
H |
0.560 |
|
|
|
5 |
O |
-0.441 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.278 |
-0.331 |
0.000 |
4.291 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.866 |
-0.596 |
0.000 |
y |
-0.596 |
-16.768 |
0.000 |
z |
0.000 |
0.000 |
-17.569 |
|
Traceless |
| x | y | z |
x |
0.302 |
-0.596 |
0.000 |
y |
-0.596 |
0.449 |
0.000 |
z |
0.000 |
0.000 |
-0.752 |
|
Polar |
3z2-r2 | -1.503 |
x2-y2 | -0.098 |
xy | -0.596 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.807 |
-0.019 |
0.000 |
y |
-0.019 |
3.269 |
0.000 |
z |
0.000 |
0.000 |
2.638 |
<r2> (average value of r
2) Å
2
<r2> |
37.540 |
(<r2>)1/2 |
6.127 |