Vibrational Frequencies calculated at SVWN/6-31G*
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 |
2876 |
2822 |
43.90 |
|
|
|
2 |
A |
2834 |
2780 |
35.64 |
|
|
|
3 |
A |
2740 |
2688 |
2.62 |
|
|
|
4 |
A |
1495 |
1467 |
4.93 |
|
|
|
5 |
A |
1292 |
1268 |
33.98 |
|
|
|
6 |
A |
1276 |
1252 |
11.79 |
|
|
|
7 |
A |
1195 |
1172 |
11.09 |
|
|
|
8 |
A |
930 |
912 |
2.88 |
|
|
|
9 |
A |
571 |
560 |
150.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7604.5 cm
-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 7460.1 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 SVWN/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.310 |
|
|
|
2 |
O |
-0.276 |
|
|
|
3 |
H |
0.232 |
|
|
|
4 |
H |
0.177 |
|
|
|
5 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.152 |
-0.002 |
0.383 |
2.186 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.131 |
0.002 |
-0.391 |
y |
0.002 |
-12.606 |
-0.002 |
z |
-0.391 |
-0.002 |
-11.523 |
|
Traceless |
| x | y | z |
x |
-1.067 |
0.002 |
-0.391 |
y |
0.002 |
-0.279 |
-0.002 |
z |
-0.391 |
-0.002 |
1.345 |
|
Polar |
3z2-r2 | 2.691 |
x2-y2 | -0.525 |
xy | 0.002 |
xz | -0.391 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.857 |
0.000 |
-0.008 |
y |
0.000 |
2.619 |
0.002 |
z |
-0.008 |
0.002 |
2.082 |
<r2> (average value of r
2) Å
2
<r2> |
20.503 |
(<r2>)1/2 |
4.528 |