Vibrational Frequencies calculated at PBEPBE/6-31+G**
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' |
3238 |
3201 |
0.41 |
|
|
|
2 |
A' |
3078 |
3042 |
3.33 |
|
|
|
3 |
A' |
1461 |
1444 |
30.70 |
|
|
|
4 |
A' |
1339 |
1324 |
25.22 |
|
|
|
5 |
A' |
1200 |
1187 |
20.41 |
|
|
|
6 |
A' |
967 |
956 |
74.14 |
|
|
|
7 |
A' |
523 |
517 |
0.28 |
|
|
|
8 |
A" |
824 |
815 |
45.30 |
|
|
|
9 |
A" |
646 |
638 |
10.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6638.0 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 6562.3 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 PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.100 |
|
|
|
2 |
C |
-0.126 |
|
|
|
3 |
H |
0.196 |
|
|
|
4 |
H |
0.186 |
|
|
|
5 |
O |
-0.356 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.955 |
-0.400 |
0.000 |
3.975 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.949 |
-0.417 |
0.000 |
y |
-0.417 |
-16.869 |
0.000 |
z |
0.000 |
0.000 |
-17.781 |
|
Traceless |
| x | y | z |
x |
0.376 |
-0.417 |
0.000 |
y |
-0.417 |
0.497 |
0.000 |
z |
0.000 |
0.000 |
-0.873 |
|
Polar |
3z2-r2 | -1.745 |
x2-y2 | -0.081 |
xy | -0.417 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.588 |
-0.089 |
0.000 |
y |
-0.089 |
2.943 |
0.000 |
z |
0.000 |
0.000 |
2.065 |
<r2> (average value of r
2) Å
2
<r2> |
38.258 |
(<r2>)1/2 |
6.185 |