Vibrational Frequencies calculated at BLYP/6-311G*
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' |
2595 |
2589 |
534.97 |
1515.86 |
0.34 |
0.51 |
2 |
A' |
1288 |
1285 |
19.56 |
96.15 |
0.40 |
0.57 |
3 |
A' |
1054 |
1052 |
58.90 |
374.83 |
0.38 |
0.55 |
Unscaled Zero Point Vibrational Energy (zpe) 2468.7 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 2462.6 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.062 |
|
|
|
2 |
O |
-0.291 |
|
|
|
3 |
H |
0.353 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.602 |
-2.127 |
0.000 |
2.663 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.219 |
1.465 |
0.000 |
y |
1.465 |
-13.240 |
0.000 |
z |
0.000 |
0.000 |
-11.275 |
|
Traceless |
| x | y | z |
x |
1.038 |
1.465 |
0.000 |
y |
1.465 |
-1.993 |
0.000 |
z |
0.000 |
0.000 |
0.955 |
|
Polar |
3z2-r2 | 1.909 |
x2-y2 | 2.021 |
xy | 1.465 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.149 |
0.848 |
0.000 |
y |
0.848 |
3.370 |
0.000 |
z |
0.000 |
0.000 |
1.468 |
<r2> (average value of r
2) Å
2
<r2> |
14.713 |
(<r2>)1/2 |
3.836 |