Vibrational Frequencies calculated at B3LYPultrafine/aug-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 |
A |
3889 |
3762 |
104.76 |
|
|
|
2 |
A |
3776 |
3653 |
35.24 |
|
|
|
3 |
A |
3719 |
3598 |
67.55 |
|
|
|
4 |
A |
3076 |
2976 |
11.87 |
|
|
|
5 |
A |
1815 |
1756 |
362.48 |
|
|
|
6 |
A |
1626 |
1573 |
108.75 |
|
|
|
7 |
A |
1407 |
1361 |
7.10 |
|
|
|
8 |
A |
1283 |
1241 |
3.04 |
|
|
|
9 |
A |
1104 |
1068 |
276.28 |
|
|
|
10 |
A |
1059 |
1025 |
2.06 |
|
|
|
11 |
A |
658 |
637 |
140.22 |
|
|
|
12 |
A |
628 |
607 |
34.19 |
|
|
|
13 |
A |
317 |
307 |
58.82 |
|
|
|
14 |
A |
263 |
254 |
135.25 |
|
|
|
15 |
A |
121 |
117 |
2.40 |
|
|
|
16 |
A |
58 |
56 |
15.10 |
|
|
|
17 |
A |
55 |
53 |
35.24 |
|
|
|
18 |
A |
23 |
22 |
99.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12437.4 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 12033.2 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 B3LYPultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.235 |
|
|
|
2 |
O |
-0.369 |
|
|
|
3 |
O |
-0.216 |
|
|
|
4 |
H |
0.143 |
|
|
|
5 |
H |
0.140 |
|
|
|
6 |
C |
0.054 |
|
|
|
7 |
O |
-0.511 |
|
|
|
8 |
H |
0.524 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.829 |
2.383 |
0.057 |
3.005 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |