Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVTZ
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' |
3265 |
3159 |
62.62 |
972.06 |
0.34 |
0.51 |
2 |
A' |
1383 |
1338 |
38.58 |
40.83 |
0.47 |
0.64 |
3 |
A' |
1127 |
1090 |
90.65 |
87.13 |
0.37 |
0.54 |
Unscaled Zero Point Vibrational Energy (zpe) 2887.5 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 2793.7 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.136 |
|
|
|
2 |
O |
-0.075 |
|
|
|
3 |
H |
0.211 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.539 |
-2.224 |
0.000 |
2.705 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.449 |
1.578 |
0.000 |
y |
1.578 |
-13.545 |
0.000 |
z |
0.000 |
0.000 |
-11.520 |
|
Traceless |
| x | y | z |
x |
1.083 |
1.578 |
0.000 |
y |
1.578 |
-2.060 |
0.000 |
z |
0.000 |
0.000 |
0.977 |
|
Polar |
3z2-r2 | 1.954 |
x2-y2 | 2.095 |
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 |
2.951 |
0.442 |
0.000 |
y |
0.442 |
3.567 |
0.000 |
z |
0.000 |
0.000 |
2.276 |
<r2> (average value of r
2) Å
2
<r2> |
14.737 |
(<r2>)1/2 |
3.839 |