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 |
A1 |
2808 |
2808 |
91.16 |
206.47 |
0.11 |
0.19 |
2 |
A1 |
1755 |
1755 |
107.66 |
8.28 |
0.29 |
0.45 |
3 |
A1 |
1485 |
1485 |
9.15 |
8.94 |
0.43 |
0.60 |
4 |
B1 |
1161 |
1161 |
5.46 |
0.57 |
0.75 |
0.86 |
5 |
B2 |
2865 |
2865 |
158.05 |
135.98 |
0.75 |
0.86 |
6 |
B2 |
1219 |
1219 |
9.26 |
1.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5646.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5646.6 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 |
O |
-0.330 |
|
|
|
2 |
C |
1.054 |
|
|
|
3 |
H |
-0.362 |
|
|
|
4 |
H |
-0.362 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.277 |
2.277 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.702 |
0.000 |
0.000 |
y |
0.000 |
-11.769 |
0.000 |
z |
0.000 |
0.000 |
-12.429 |
|
Traceless |
| x | y | z |
x |
0.397 |
0.000 |
0.000 |
y |
0.000 |
0.296 |
0.000 |
z |
0.000 |
0.000 |
-0.693 |
|
Polar |
3z2-r2 | -1.385 |
x2-y2 | 0.067 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.005 |
0.000 |
0.000 |
y |
0.000 |
2.922 |
0.000 |
z |
0.000 |
0.000 |
3.544 |
<r2> (average value of r
2) Å
2
<r2> |
17.223 |
(<r2>)1/2 |
4.150 |