Vibrational Frequencies calculated at ROHF/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 |
4198 |
3587 |
67.59 |
|
|
|
2 |
A |
3396 |
2903 |
39.45 |
|
|
|
3 |
A |
3254 |
2781 |
41.99 |
|
|
|
4 |
A |
1621 |
1385 |
20.15 |
|
|
|
5 |
A |
1472 |
1258 |
53.71 |
|
|
|
6 |
A |
1287 |
1100 |
122.08 |
|
|
|
7 |
A |
1155 |
987 |
52.04 |
|
|
|
8 |
A |
929 |
794 |
21.85 |
|
|
|
9 |
A |
408 |
349 |
142.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8859.6 cm
-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 7571.4 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 ROHF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.021 |
|
|
|
2 |
O |
-0.588 |
|
|
|
3 |
H |
0.123 |
|
|
|
4 |
H |
0.096 |
|
|
|
5 |
H |
0.347 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.332 |
1.579 |
0.042 |
1.615 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.365 |
2.226 |
-0.850 |
y |
2.226 |
-11.040 |
-0.121 |
z |
-0.850 |
-0.121 |
-13.643 |
|
Traceless |
| x | y | z |
x |
0.976 |
2.226 |
-0.850 |
y |
2.226 |
1.464 |
-0.121 |
z |
-0.850 |
-0.121 |
-2.440 |
|
Polar |
3z2-r2 | -4.880 |
x2-y2 | -0.325 |
xy | 2.226 |
xz | -0.850 |
yz | -0.121 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
20.184 |
(<r2>)1/2 |
4.493 |