Vibrational Frequencies calculated at PBEPBEultrafine/3-21G
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 |
3401 |
3370 |
25.75 |
|
|
|
2 |
A |
3398 |
3367 |
0.05 |
|
|
|
3 |
A |
3169 |
3140 |
233.94 |
|
|
|
4 |
A |
3074 |
3046 |
0.00 |
|
|
|
5 |
A |
1704 |
1688 |
75.39 |
|
|
|
6 |
A |
1665 |
1650 |
0.00 |
|
|
|
7 |
A |
1144 |
1134 |
0.00 |
|
|
|
8 |
A |
560 |
555 |
416.70 |
|
|
|
9 |
A |
481 |
477 |
0.00 |
|
|
|
10 |
A |
394 |
391 |
602.05 |
|
|
|
11 |
A |
319 |
316 |
0.00 |
|
|
|
12 |
A |
286 |
283 |
79.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9796.2 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 9707.0 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 PBEPBEultrafine/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.303 |
|
|
|
2 |
O |
-0.628 |
|
|
|
3 |
O |
-0.628 |
|
|
|
4 |
H |
0.325 |
|
|
|
5 |
H |
0.303 |
|
|
|
6 |
H |
0.324 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.001 |
0.000 |
-0.001 |
0.001 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.892 |
-5.980 |
-1.554 |
y |
-5.980 |
-11.093 |
-0.118 |
z |
-1.554 |
-0.118 |
-12.409 |
|
Traceless |
| x | y | z |
x |
-2.142 |
-5.980 |
-1.554 |
y |
-5.980 |
2.058 |
-0.118 |
z |
-1.554 |
-0.118 |
0.084 |
|
Polar |
3z2-r2 | 0.168 |
x2-y2 | -2.799 |
xy | -5.980 |
xz | -1.554 |
yz | -0.118 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.448 |
-0.635 |
0.109 |
y |
-0.635 |
1.529 |
0.039 |
z |
0.109 |
0.039 |
1.072 |
<r2> (average value of r
2) Å
2
<r2> |
41.818 |
(<r2>)1/2 |
6.467 |