Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
2716 |
2576 |
94.13 |
146.36 |
0.33 |
0.50 |
| 2 |
A' |
1908 |
1810 |
60.26 |
13.45 |
0.42 |
0.59 |
| 3 |
A' |
1145 |
1086 |
34.09 |
14.48 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2884.3 cm
-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 2736.4 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 B2PLYP=FULLultrafine/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.090 |
|
|
|
| 2 |
H |
0.157 |
|
|
|
| 3 |
O |
-0.247 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.898 |
1.293 |
0.000 |
1.574 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.181 |
-0.977 |
-0.001 |
| y |
-0.977 |
-11.365 |
-0.002 |
| z |
-0.001 |
-0.002 |
-10.668 |
|
| Traceless |
| | x | y | z |
| x |
-0.165 |
-0.977 |
-0.001 |
| y |
-0.977 |
-0.441 |
-0.002 |
| z |
-0.001 |
-0.002 |
0.605 |
|
| Polar |
| 3z2-r2 | 1.211 |
| x2-y2 | 0.184 |
| xy | -0.977 |
| xz | -0.001 |
| yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.662 |
-0.373 |
0.000 |
| y |
-0.373 |
2.532 |
0.000 |
| z |
0.000 |
0.000 |
1.091 |
<r2> (average value of r
2) Å
2
| <r2> |
14.151 |
| (<r2>)1/2 |
3.762 |