Vibrational Frequencies calculated at B3LYP_cp_opt/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
18 |
A |
3822 |
3670 |
62.23 |
|
|
|
17 |
A |
3668 |
3523 |
69.52 |
|
|
|
16 |
A |
3664 |
3518 |
132.97 |
|
|
|
15 |
A |
3120 |
2996 |
22.32 |
|
|
|
14 |
A |
1831 |
1758 |
321.26 |
|
|
|
13 |
A |
1736 |
1667 |
110.14 |
|
|
|
12 |
A |
1423 |
1367 |
5.39 |
|
|
|
11 |
A |
1338 |
1285 |
12.37 |
|
|
|
10 |
A |
1163 |
1117 |
233.80 |
|
|
|
9 |
A |
1068 |
1026 |
1.59 |
|
|
|
8 |
A |
716 |
688 |
166.48 |
|
|
|
7 |
A |
636 |
611 |
52.37 |
|
|
|
6 |
A |
507 |
486 |
177.94 |
|
|
|
5 |
A |
339 |
325 |
150.24 |
|
|
|
4 |
A |
165 |
159 |
4.92 |
|
|
|
3 |
A |
85 |
81 |
129.76 |
|
|
|
2 |
A |
69 |
67 |
2.85 |
|
|
|
1 |
A |
47 |
45 |
15.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12698.2 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12194.1 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 B3LYP_cp_opt/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.000 |
|
|
|
2 |
O |
0.000 |
|
|
|
3 |
O |
-0.412 |
|
|
|
4 |
H |
0.000 |
|
|
|
5 |
C |
0.365 |
|
|
|
6 |
O |
-0.515 |
|
|
|
7 |
H |
0.151 |
|
|
|
8 |
H |
0.411 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.747 |
1.061 |
0.764 |
2.182 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.831 |
-0.925 |
-2.868 |
y |
-0.925 |
-24.494 |
0.035 |
z |
-2.868 |
0.035 |
-23.424 |
|
Traceless |
| x | y | z |
x |
5.128 |
-0.925 |
-2.868 |
y |
-0.925 |
-3.367 |
0.035 |
z |
-2.868 |
0.035 |
-1.761 |
|
Polar |
3z2-r2 | -3.522 |
x2-y2 | 5.663 |
xy | -0.925 |
xz | -2.868 |
yz | 0.035 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.999 |
-0.130 |
0.016 |
y |
-0.130 |
2.936 |
0.011 |
z |
0.016 |
0.011 |
1.313 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |