Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pCVTZ
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 |
2882 |
2882 |
72.90 |
187.02 |
0.10 |
0.19 |
2 |
A1 |
1814 |
1814 |
114.23 |
8.48 |
0.31 |
0.47 |
3 |
A1 |
1530 |
1530 |
12.00 |
8.99 |
0.40 |
0.57 |
4 |
B1 |
1198 |
1198 |
5.71 |
0.24 |
0.75 |
0.86 |
5 |
B2 |
2939 |
2939 |
116.92 |
107.95 |
0.75 |
0.86 |
6 |
B2 |
1263 |
1263 |
11.65 |
1.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5812.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5812.1 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 B3LYPultrafine/aug-cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.477 |
|
|
|
2 |
C |
-0.375 |
|
|
|
3 |
H |
0.426 |
|
|
|
4 |
H |
0.426 |
|
|
|
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 |
-2.387 |
2.387 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.759 |
0.000 |
0.000 |
y |
0.000 |
-11.695 |
0.000 |
z |
0.000 |
0.000 |
-12.404 |
|
Traceless |
| x | y | z |
x |
0.291 |
0.000 |
0.000 |
y |
0.000 |
0.386 |
0.000 |
z |
0.000 |
0.000 |
-0.677 |
|
Polar |
3z2-r2 | -1.354 |
x2-y2 | -0.064 |
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 |
1.937 |
0.000 |
0.000 |
y |
0.000 |
2.724 |
0.000 |
z |
0.000 |
0.000 |
3.364 |
<r2> (average value of r
2) Å
2
<r2> |
16.991 |
(<r2>)1/2 |
4.122 |