Vibrational Frequencies calculated at B97D3/6-31G(2df,p)
| 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' |
2594 |
2594 |
87.01 |
138.60 |
0.34 |
0.51 |
| 2 |
A' |
1874 |
1874 |
62.28 |
14.40 |
0.36 |
0.53 |
| 3 |
A' |
1097 |
1097 |
34.60 |
12.08 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2782.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2782.5 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 B97D3/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.069 |
|
|
|
| 2 |
H |
0.133 |
|
|
|
| 3 |
O |
-0.064 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.843 |
1.120 |
0.000 |
1.402 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.038 |
-0.961 |
0.000 |
| y |
-0.961 |
-11.255 |
0.000 |
| z |
0.000 |
0.000 |
-10.607 |
|
| Traceless |
| | x | y | z |
| x |
-0.107 |
-0.961 |
0.000 |
| y |
-0.961 |
-0.433 |
0.000 |
| z |
0.000 |
0.000 |
0.540 |
|
| Polar |
| 3z2-r2 | 1.080 |
| x2-y2 | 0.218 |
| xy | -0.961 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.929 |
-0.361 |
0.000 |
| y |
-0.361 |
2.601 |
0.000 |
| z |
0.000 |
0.000 |
1.372 |
<r2> (average value of r
2) Å
2
| <r2> |
14.088 |
| (<r2>)1/2 |
3.753 |