Vibrational Frequencies calculated at B97D3/6-31G*
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' |
3613 |
3542 |
56.47 |
|
|
|
2 |
A' |
3464 |
3396 |
68.98 |
|
|
|
3 |
A' |
2248 |
2204 |
105.42 |
|
|
|
4 |
A' |
1247 |
1223 |
93.07 |
|
|
|
5 |
A' |
1065 |
1044 |
79.83 |
|
|
|
6 |
A' |
576 |
565 |
43.00 |
|
|
|
7 |
A' |
326 |
319 |
8.31 |
|
|
|
8 |
A" |
497 |
487 |
32.11 |
|
|
|
9 |
A" |
307 |
301 |
23.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6670.8 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 6540.1 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*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.142 |
|
|
|
2 |
C |
-0.167 |
|
|
|
3 |
O |
-0.589 |
|
|
|
4 |
H |
0.183 |
|
|
|
5 |
H |
0.432 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.648 |
-0.753 |
0.000 |
1.812 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.334 |
-2.840 |
0.000 |
y |
-2.840 |
-11.958 |
0.000 |
z |
0.000 |
0.000 |
-18.106 |
|
Traceless |
| x | y | z |
x |
-1.302 |
-2.840 |
0.000 |
y |
-2.840 |
5.262 |
0.000 |
z |
0.000 |
0.000 |
-3.960 |
|
Polar |
3z2-r2 | -7.920 |
x2-y2 | -4.376 |
xy | -2.840 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.760 |
-0.202 |
0.000 |
y |
-0.202 |
5.518 |
0.000 |
z |
0.000 |
0.000 |
1.472 |
<r2> (average value of r
2) Å
2
<r2> |
40.890 |
(<r2>)1/2 |
6.395 |