Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVDZ
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' |
2699 |
2595 |
81.75 |
224.03 |
0.37 |
0.54 |
2 |
A' |
1954 |
1879 |
97.39 |
18.72 |
0.56 |
0.72 |
3 |
A' |
1090 |
1048 |
40.69 |
5.12 |
0.51 |
0.67 |
Unscaled Zero Point Vibrational Energy (zpe) 2871.1 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 2760.8 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 PBE1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.293 |
|
|
|
2 |
H |
-0.050 |
|
|
|
3 |
O |
-0.243 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.972 |
1.348 |
0.000 |
1.662 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.554 |
-1.178 |
0.000 |
y |
-1.178 |
-11.699 |
0.000 |
z |
0.000 |
0.000 |
-11.000 |
|
Traceless |
| x | y | z |
x |
-0.205 |
-1.178 |
0.000 |
y |
-1.178 |
-0.422 |
0.000 |
z |
0.000 |
0.000 |
0.627 |
|
Polar |
3z2-r2 | 1.254 |
x2-y2 | 0.145 |
xy | -1.178 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.546 |
-0.195 |
0.000 |
y |
-0.195 |
3.139 |
0.000 |
z |
0.000 |
0.000 |
1.855 |
<r2> (average value of r
2) Å
2
<r2> |
14.299 |
(<r2>)1/2 |
3.781 |