Vibrational Frequencies calculated at PBEPBE/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 |
3795 |
3752 |
73.86 |
|
|
|
2 |
A |
3733 |
3691 |
37.35 |
|
|
|
3 |
A |
3505 |
3465 |
502.14 |
|
|
|
4 |
A |
3089 |
3054 |
15.26 |
|
|
|
5 |
A |
3025 |
2991 |
39.16 |
|
|
|
6 |
A |
2957 |
2924 |
59.09 |
|
|
|
7 |
A |
1597 |
1579 |
49.54 |
|
|
|
8 |
A |
1461 |
1445 |
6.96 |
|
|
|
9 |
A |
1452 |
1435 |
5.09 |
|
|
|
10 |
A |
1433 |
1416 |
4.60 |
|
|
|
11 |
A |
1322 |
1307 |
25.19 |
|
|
|
12 |
A |
1138 |
1125 |
0.00 |
|
|
|
13 |
A |
1048 |
1036 |
7.40 |
|
|
|
14 |
A |
1015 |
1004 |
133.81 |
|
|
|
15 |
A |
700 |
692 |
81.47 |
|
|
|
16 |
A |
430 |
425 |
57.38 |
|
|
|
17 |
A |
314 |
310 |
196.78 |
|
|
|
18 |
A |
203 |
201 |
2.48 |
|
|
|
19 |
A |
130 |
129 |
135.14 |
|
|
|
20 |
A |
78 |
77 |
23.58 |
|
|
|
21 |
A |
62 |
61 |
13.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16243.8 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 16058.6 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.418 |
|
|
|
2 |
O |
-0.761 |
|
|
|
3 |
O |
-0.559 |
|
|
|
4 |
H |
0.342 |
|
|
|
5 |
H |
0.364 |
|
|
|
6 |
C |
-0.308 |
|
|
|
7 |
H |
0.157 |
|
|
|
8 |
H |
0.180 |
|
|
|
9 |
H |
0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.669 |
0.913 |
-0.308 |
2.838 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.198 |
2.330 |
-5.436 |
y |
2.330 |
-19.914 |
1.972 |
z |
-5.436 |
1.972 |
-19.483 |
|
Traceless |
| x | y | z |
x |
-0.500 |
2.330 |
-5.436 |
y |
2.330 |
-0.073 |
1.972 |
z |
-5.436 |
1.972 |
0.573 |
|
Polar |
3z2-r2 | 1.147 |
x2-y2 | -0.284 |
xy | 2.330 |
xz | -5.436 |
yz | 1.972 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.763 |
0.081 |
-0.067 |
y |
0.081 |
3.998 |
0.083 |
z |
-0.067 |
0.083 |
3.709 |
<r2> (average value of r
2) Å
2
<r2> |
93.434 |
(<r2>)1/2 |
9.666 |