Vibrational Frequencies calculated at PBE1PBE/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 |
3857 |
3708 |
59.19 |
|
|
|
2 |
A |
3283 |
3157 |
16.14 |
|
|
|
3 |
A |
3133 |
3013 |
20.74 |
|
|
|
4 |
A |
1471 |
1415 |
12.60 |
|
|
|
5 |
A |
1370 |
1317 |
27.66 |
|
|
|
6 |
A |
1251 |
1203 |
97.83 |
|
|
|
7 |
A |
1054 |
1013 |
42.12 |
|
|
|
8 |
A |
613 |
589 |
74.93 |
|
|
|
9 |
A |
441 |
424 |
71.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8236.4 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 7919.3 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 PBE1PBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.066 |
|
|
|
2 |
O |
-0.189 |
|
|
|
3 |
H |
0.056 |
|
|
|
4 |
H |
0.041 |
|
|
|
5 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.128 |
1.458 |
0.226 |
1.481 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.416 |
-2.031 |
0.618 |
y |
-2.031 |
-10.841 |
-0.041 |
z |
0.618 |
-0.041 |
-13.841 |
|
Traceless |
| x | y | z |
x |
0.925 |
-2.031 |
0.618 |
y |
-2.031 |
1.788 |
-0.041 |
z |
0.618 |
-0.041 |
-2.712 |
|
Polar |
3z2-r2 | -5.424 |
x2-y2 | -0.575 |
xy | -2.031 |
xz | 0.618 |
yz | -0.041 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.732 |
-0.138 |
0.056 |
y |
-0.138 |
2.308 |
0.009 |
z |
0.056 |
0.009 |
1.359 |
<r2> (average value of r
2) Å
2
<r2> |
20.366 |
(<r2>)1/2 |
4.513 |