Vibrational Frequencies calculated at PBEPBE/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 |
3815 |
3777 |
72.61 |
|
|
|
2 |
A |
3716 |
3678 |
9.49 |
|
|
|
3 |
A |
3566 |
3531 |
477.11 |
|
|
|
4 |
A |
3030 |
3000 |
37.91 |
|
|
|
5 |
A |
2950 |
2920 |
65.82 |
|
|
|
6 |
A |
2907 |
2877 |
83.32 |
|
|
|
7 |
A |
1595 |
1579 |
69.92 |
|
|
|
8 |
A |
1460 |
1445 |
2.92 |
|
|
|
9 |
A |
1443 |
1428 |
2.28 |
|
|
|
10 |
A |
1423 |
1409 |
3.26 |
|
|
|
11 |
A |
1388 |
1374 |
38.04 |
|
|
|
12 |
A |
1132 |
1121 |
0.19 |
|
|
|
13 |
A |
1083 |
1072 |
3.78 |
|
|
|
14 |
A |
1040 |
1029 |
104.91 |
|
|
|
15 |
A |
695 |
688 |
102.26 |
|
|
|
16 |
A |
277 |
275 |
196.41 |
|
|
|
17 |
A |
202 |
200 |
0.18 |
|
|
|
18 |
A |
166 |
165 |
4.97 |
|
|
|
19 |
A |
89 |
88 |
1.61 |
|
|
|
20 |
A |
80 |
79 |
34.26 |
|
|
|
21 |
A |
69 |
69 |
59.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16061.5 cm
-1
Scaled (by 0.99) Zero Point Vibrational Energy (zpe) 15900.9 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 PBEPBE/6-311+G(3df,2pd)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.308 |
|
|
|
2 |
O |
-0.602 |
|
|
|
3 |
O |
-0.329 |
|
|
|
4 |
C |
0.249 |
|
|
|
5 |
H |
0.159 |
|
|
|
6 |
H |
0.159 |
|
|
|
7 |
H |
0.019 |
|
|
|
8 |
H |
0.019 |
|
|
|
9 |
H |
0.019 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.522 |
-0.329 |
0.000 |
2.543 |
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 |