Vibrational Frequencies calculated at B1B95/6-31G**
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' |
3281 |
3132 |
45.87 |
499.66 |
0.33 |
0.49 |
2 |
A' |
1421 |
1357 |
46.18 |
11.89 |
0.61 |
0.76 |
3 |
A' |
1143 |
1092 |
90.25 |
44.96 |
0.44 |
0.61 |
Unscaled Zero Point Vibrational Energy (zpe) 2922.5 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2790.4 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.000 |
|
|
|
2 |
O |
-0.426 |
|
|
|
3 |
H |
0.426 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.686 |
-2.107 |
0.000 |
2.698 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.605 |
1.578 |
0.000 |
y |
1.578 |
-12.815 |
0.000 |
z |
0.000 |
0.000 |
-10.873 |
|
Traceless |
| x | y | z |
x |
1.239 |
1.578 |
0.000 |
y |
1.578 |
-2.076 |
0.000 |
z |
0.000 |
0.000 |
0.836 |
|
Polar |
3z2-r2 | 1.673 |
x2-y2 | 2.210 |
xy | 1.578 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.730 |
0.447 |
0.000 |
y |
0.447 |
2.528 |
0.000 |
z |
0.000 |
0.000 |
1.320 |
<r2> (average value of r
2) Å
2
<r2> |
14.322 |
(<r2>)1/2 |
3.784 |