Vibrational Frequencies calculated at mPW1PW91/daug-cc-pVTZ
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 |
3417 |
3417 |
3.22 |
82.40 |
0.18 |
0.31 |
2 |
A1 |
1849 |
1849 |
3.51 |
96.46 |
0.08 |
0.15 |
3 |
A1 |
1095 |
1095 |
18.02 |
5.89 |
0.71 |
0.83 |
4 |
A1 |
912 |
912 |
62.19 |
5.49 |
0.72 |
0.84 |
5 |
A2 |
688 |
688 |
0.00 |
5.31 |
0.75 |
0.86 |
6 |
B1 |
566 |
566 |
86.74 |
0.03 |
0.75 |
0.86 |
7 |
B2 |
3342 |
3342 |
55.08 |
15.03 |
0.75 |
0.86 |
8 |
B2 |
983 |
983 |
6.99 |
2.28 |
0.75 |
0.86 |
9 |
B2 |
211 |
211 |
3.13 |
15.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6531.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6531.6 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 mPW1PW91/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.902 |
|
|
|
2 |
C |
-0.367 |
|
|
|
3 |
C |
-0.367 |
|
|
|
4 |
H |
0.818 |
|
|
|
5 |
H |
0.818 |
|
|
|
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 |
-2.318 |
2.318 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.730 |
0.000 |
0.000 |
y |
0.000 |
-11.687 |
0.000 |
z |
0.000 |
0.000 |
-19.045 |
|
Traceless |
| x | y | z |
x |
-3.364 |
0.000 |
0.000 |
y |
0.000 |
7.201 |
0.000 |
z |
0.000 |
0.000 |
-3.837 |
|
Polar |
3z2-r2 | -7.674 |
x2-y2 | -7.043 |
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 |
3.201 |
0.000 |
0.000 |
y |
0.000 |
4.894 |
0.000 |
z |
0.000 |
0.000 |
4.050 |
<r2> (average value of r
2) Å
2
<r2> |
30.469 |
(<r2>)1/2 |
5.520 |