Vibrational Frequencies calculated at B3LYP/cc-pVQZ
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 |
2879 |
2789 |
71.00 |
184.97 |
0.13 |
0.23 |
2 |
A1 |
1820 |
1764 |
110.62 |
6.24 |
0.50 |
0.67 |
3 |
A1 |
1535 |
1487 |
10.92 |
10.33 |
0.48 |
0.65 |
4 |
B1 |
1203 |
1166 |
3.71 |
0.65 |
0.75 |
0.86 |
5 |
B2 |
2933 |
2842 |
129.55 |
102.15 |
0.75 |
0.86 |
6 |
B2 |
1269 |
1229 |
12.36 |
2.57 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5819.5 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 5638.0 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 B3LYP/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.313 |
|
|
|
2 |
C |
0.288 |
|
|
|
3 |
H |
0.012 |
|
|
|
4 |
H |
0.012 |
|
|
|
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 |
-2.337 |
2.337 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.689 |
0.000 |
0.000 |
y |
0.000 |
-11.668 |
0.000 |
z |
0.000 |
0.000 |
-12.309 |
|
Traceless |
| x | y | z |
x |
0.299 |
0.000 |
0.000 |
y |
0.000 |
0.331 |
0.000 |
z |
0.000 |
0.000 |
-0.630 |
|
Polar |
3z2-r2 | -1.260 |
x2-y2 | -0.021 |
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 |
1.678 |
0.000 |
0.000 |
y |
0.000 |
2.536 |
0.000 |
z |
0.000 |
0.000 |
3.181 |
<r2> (average value of r
2) Å
2
<r2> |
16.932 |
(<r2>)1/2 |
4.115 |