Vibrational Frequencies calculated at PBEPBEultrafine/6-31+G**
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 |
3824 |
3780 |
81.86 |
|
|
|
2 |
A |
3684 |
3642 |
29.54 |
|
|
|
3 |
A |
3614 |
3573 |
47.37 |
|
|
|
4 |
A |
3032 |
2998 |
6.92 |
|
|
|
5 |
A |
1768 |
1748 |
332.68 |
|
|
|
6 |
A |
1570 |
1552 |
125.14 |
|
|
|
7 |
A |
1357 |
1341 |
8.75 |
|
|
|
8 |
A |
1228 |
1214 |
5.03 |
|
|
|
9 |
A |
1072 |
1059 |
258.75 |
|
|
|
10 |
A |
1010 |
998 |
6.66 |
|
|
|
11 |
A |
665 |
657 |
147.07 |
|
|
|
12 |
A |
597 |
590 |
33.29 |
|
|
|
13 |
A |
320 |
316 |
78.26 |
|
|
|
14 |
A |
276 |
273 |
163.32 |
|
|
|
15 |
A |
132 |
131 |
1.51 |
|
|
|
16 |
A |
75 |
74 |
17.37 |
|
|
|
17 |
A |
63 |
63 |
58.26 |
|
|
|
18 |
A |
33 |
33 |
132.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12159.2 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12020.6 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 PBEPBEultrafine/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.367 |
|
|
|
2 |
O |
-0.731 |
|
|
|
3 |
O |
-0.429 |
|
|
|
4 |
H |
0.372 |
|
|
|
5 |
H |
0.374 |
|
|
|
6 |
C |
0.252 |
|
|
|
7 |
O |
-0.395 |
|
|
|
8 |
H |
0.189 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.042 |
2.579 |
0.039 |
3.289 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.355 |
-0.954 |
0.135 |
y |
-0.954 |
-21.718 |
-0.019 |
z |
0.135 |
-0.019 |
-25.389 |
|
Traceless |
| x | y | z |
x |
0.198 |
-0.954 |
0.135 |
y |
-0.954 |
2.654 |
-0.019 |
z |
0.135 |
-0.019 |
-2.852 |
|
Polar |
3z2-r2 | -5.704 |
x2-y2 | -1.637 |
xy | -0.954 |
xz | 0.135 |
yz | -0.019 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.673 |
0.290 |
0.004 |
y |
0.290 |
4.554 |
-0.003 |
z |
0.004 |
-0.003 |
3.069 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |