Vibrational Frequencies calculated at B97D3/daug-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' |
2605 |
2605 |
91.94 |
212.63 |
0.38 |
0.55 |
2 |
A' |
1849 |
1849 |
79.33 |
16.57 |
0.63 |
0.78 |
3 |
A' |
1071 |
1071 |
35.12 |
7.73 |
0.29 |
0.45 |
Unscaled Zero Point Vibrational Energy (zpe) 2762.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2762.3 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/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.444 |
|
|
|
2 |
H |
-0.201 |
|
|
|
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 |
|
-0.940 |
1.233 |
0.000 |
1.551 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.603 |
-1.112 |
0.000 |
y |
-1.112 |
-11.786 |
0.000 |
z |
0.000 |
0.000 |
-11.037 |
|
Traceless |
| x | y | z |
x |
-0.191 |
-1.112 |
0.000 |
y |
-1.112 |
-0.466 |
0.000 |
z |
0.000 |
0.000 |
0.657 |
|
Polar |
3z2-r2 | 1.315 |
x2-y2 | 0.183 |
xy | -1.112 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.788 |
-0.202 |
0.000 |
y |
-0.202 |
3.340 |
0.000 |
z |
0.000 |
0.000 |
2.043 |
<r2> (average value of r
2) Å
2
<r2> |
14.452 |
(<r2>)1/2 |
3.802 |