Vibrational Frequencies calculated at B3LYPultrafine/6-31+G**
| 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' |
2691 |
2591 |
77.59 |
185.95 |
0.47 |
0.64 |
| 2 |
A' |
1933 |
1861 |
94.70 |
21.88 |
0.47 |
0.64 |
| 3 |
A' |
1110 |
1068 |
38.23 |
6.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2866.8 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 2759.9 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.088 |
|
|
|
| 2 |
H |
0.140 |
|
|
|
| 3 |
O |
-0.228 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.057 |
1.426 |
0.000 |
1.775 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.605 |
-1.195 |
0.000 |
| y |
-1.195 |
-11.865 |
0.000 |
| z |
0.000 |
0.000 |
-11.039 |
|
| Traceless |
| | x | y | z |
| x |
-0.153 |
-1.195 |
0.000 |
| y |
-1.195 |
-0.543 |
0.000 |
| z |
0.000 |
0.000 |
0.696 |
|
| Polar |
| 3z2-r2 | 1.392 |
| x2-y2 | 0.260 |
| xy | -1.195 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.127 |
-0.208 |
0.000 |
| y |
-0.208 |
3.038 |
0.000 |
| z |
0.000 |
0.000 |
1.424 |
<r2> (average value of r
2) Å
2
| <r2> |
14.384 |
| (<r2>)1/2 |
3.793 |