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 |
3811 |
3773 |
93.16 |
|
|
|
2 |
A |
3691 |
3655 |
50.62 |
|
|
|
3 |
A |
3619 |
3582 |
50.17 |
|
|
|
4 |
A |
2990 |
2960 |
13.36 |
|
|
|
5 |
A |
1770 |
1752 |
325.99 |
|
|
|
6 |
A |
1594 |
1578 |
79.02 |
|
|
|
7 |
A |
1354 |
1340 |
5.77 |
|
|
|
8 |
A |
1238 |
1225 |
1.89 |
|
|
|
9 |
A |
1064 |
1053 |
249.02 |
|
|
|
10 |
A |
1012 |
1002 |
4.26 |
|
|
|
11 |
A |
657 |
650 |
126.55 |
|
|
|
12 |
A |
605 |
599 |
33.36 |
|
|
|
13 |
A |
359 |
355 |
107.64 |
|
|
|
14 |
A |
237 |
234 |
102.38 |
|
|
|
15 |
A |
124 |
123 |
7.85 |
|
|
|
16 |
A |
88 |
87 |
95.56 |
|
|
|
17 |
A |
51 |
51 |
18.97 |
|
|
|
18 |
A |
49 |
48 |
14.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12154.9 cm
-1
Scaled (by 0.99) Zero Point Vibrational Energy (zpe) 12033.4 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 |
0.210 |
|
|
|
2 |
O |
-0.358 |
|
|
|
3 |
O |
-0.396 |
|
|
|
4 |
H |
0.153 |
|
|
|
5 |
H |
0.194 |
|
|
|
6 |
C |
0.700 |
|
|
|
7 |
O |
-0.592 |
|
|
|
8 |
H |
0.090 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.419 |
2.284 |
0.857 |
2.822 |
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 |