Vibrational Frequencies calculated at BLYP/daug-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 |
A1 |
2787 |
2787 |
83.51 |
213.96 |
0.11 |
0.20 |
2 |
A1 |
1724 |
1724 |
102.07 |
7.81 |
0.33 |
0.50 |
3 |
A1 |
1472 |
1472 |
10.33 |
9.34 |
0.43 |
0.60 |
4 |
B1 |
1150 |
1150 |
6.19 |
0.68 |
0.75 |
0.86 |
5 |
B2 |
2846 |
2846 |
143.42 |
143.34 |
0.75 |
0.86 |
6 |
B2 |
1209 |
1209 |
8.75 |
1.30 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5594.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5594.3 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 BLYP/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.303 |
|
|
|
2 |
C |
1.362 |
|
|
|
3 |
H |
-0.529 |
|
|
|
4 |
H |
-0.529 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.291 |
2.291 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.878 |
0.000 |
0.000 |
y |
0.000 |
-11.945 |
0.000 |
z |
0.000 |
0.000 |
-12.653 |
|
Traceless |
| x | y | z |
x |
0.421 |
0.000 |
0.000 |
y |
0.000 |
0.320 |
0.000 |
z |
0.000 |
0.000 |
-0.741 |
|
Polar |
3z2-r2 | -1.483 |
x2-y2 | 0.068 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.048 |
0.000 |
0.000 |
y |
0.000 |
2.990 |
0.000 |
z |
0.000 |
0.000 |
3.635 |
<r2> (average value of r
2) Å
2
<r2> |
17.420 |
(<r2>)1/2 |
4.174 |