Vibrational Frequencies calculated at PBEPBEultrafine/6-311+G(3df,2pd)
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 |
3795 |
3757 |
66.15 |
|
|
|
2 |
A |
3739 |
3701 |
37.23 |
|
|
|
3 |
A |
3522 |
3487 |
485.25 |
|
|
|
4 |
A |
3065 |
3035 |
14.83 |
|
|
|
5 |
A |
3005 |
2975 |
35.21 |
|
|
|
6 |
A |
2945 |
2916 |
54.24 |
|
|
|
7 |
A |
1617 |
1601 |
38.78 |
|
|
|
8 |
A |
1457 |
1442 |
6.81 |
|
|
|
9 |
A |
1445 |
1431 |
4.51 |
|
|
|
10 |
A |
1425 |
1411 |
2.56 |
|
|
|
11 |
A |
1329 |
1316 |
23.62 |
|
|
|
12 |
A |
1134 |
1123 |
0.04 |
|
|
|
13 |
A |
1049 |
1038 |
3.15 |
|
|
|
14 |
A |
1008 |
998 |
122.41 |
|
|
|
15 |
A |
662 |
656 |
53.05 |
|
|
|
16 |
A |
402 |
398 |
41.49 |
|
|
|
17 |
A |
301 |
298 |
167.06 |
|
|
|
18 |
A |
184 |
182 |
3.62 |
|
|
|
19 |
A |
112 |
111 |
104.78 |
|
|
|
20 |
A |
70 |
69 |
13.92 |
|
|
|
21 |
A |
54 |
53 |
10.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16159.4 cm
-1
Scaled (by 0.99) Zero Point Vibrational Energy (zpe) 15997.8 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/6-311+G(3df,2pd)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.329 |
|
|
|
2 |
O |
-0.475 |
|
|
|
3 |
O |
-0.550 |
|
|
|
4 |
H |
0.151 |
|
|
|
5 |
H |
0.180 |
|
|
|
6 |
C |
0.255 |
|
|
|
7 |
H |
0.033 |
|
|
|
8 |
H |
0.034 |
|
|
|
9 |
H |
0.043 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.461 |
0.792 |
-0.198 |
2.593 |
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 |