Vibrational Frequencies calculated at PBEPBEultrafine_cp_opt/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 |
81.18 |
|
|
|
2 |
A |
3686 |
3644 |
29.91 |
|
|
|
3 |
A |
3614 |
3573 |
46.97 |
|
|
|
4 |
A |
3032 |
2997 |
7.69 |
|
|
|
5 |
A |
1768 |
1748 |
336.21 |
|
|
|
6 |
A |
1570 |
1552 |
128.51 |
|
|
|
7 |
A |
1357 |
1342 |
8.17 |
|
|
|
8 |
A |
1229 |
1215 |
5.19 |
|
|
|
9 |
A |
1072 |
1060 |
259.49 |
|
|
|
10 |
A |
1009 |
997 |
7.09 |
|
|
|
11 |
A |
663 |
656 |
151.17 |
|
|
|
12 |
A |
597 |
591 |
34.67 |
|
|
|
13 |
A |
320 |
316 |
100.22 |
|
|
|
14 |
A |
265 |
262 |
161.45 |
|
|
|
15 |
A |
126 |
125 |
2.03 |
|
|
|
16 |
A |
74 |
73 |
27.26 |
|
|
|
17 |
A |
58 |
58 |
52.42 |
|
|
|
18 |
A |
25 |
25 |
123.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12144.5 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12006.0 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_cp_opt/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.000 |
|
|
|
2 |
O |
0.000 |
|
|
|
3 |
O |
-0.358 |
|
|
|
4 |
H |
0.000 |
|
|
|
5 |
H |
0.353 |
|
|
|
6 |
C |
0.241 |
|
|
|
7 |
O |
-0.388 |
|
|
|
8 |
H |
0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.981 |
2.592 |
0.283 |
3.275 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.597 |
-0.864 |
0.997 |
y |
-0.864 |
-21.736 |
-0.163 |
z |
0.997 |
-0.163 |
-25.346 |
|
Traceless |
| x | y | z |
x |
-0.056 |
-0.864 |
0.997 |
y |
-0.864 |
2.736 |
-0.163 |
z |
0.997 |
-0.163 |
-2.680 |
|
Polar |
3z2-r2 | -5.359 |
x2-y2 | -1.861 |
xy | -0.864 |
xz | 0.997 |
yz | -0.163 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.931 |
0.351 |
-0.006 |
y |
0.351 |
3.644 |
-0.003 |
z |
-0.006 |
-0.003 |
2.031 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |