Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
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' |
3876 |
3740 |
52.81 |
|
|
|
2 |
A' |
3796 |
3663 |
9.93 |
|
|
|
3 |
A' |
3695 |
3565 |
283.48 |
|
|
|
4 |
A' |
1695 |
1636 |
52.90 |
|
|
|
5 |
A' |
1662 |
1604 |
76.64 |
|
|
|
6 |
A' |
430 |
415 |
37.43 |
|
|
|
7 |
A' |
216 |
208 |
137.66 |
|
|
|
8 |
A' |
153 |
148 |
179.52 |
|
|
|
9 |
A" |
3895 |
3758 |
53.69 |
|
|
|
10 |
A" |
647 |
624 |
84.55 |
|
|
|
11 |
A" |
170 |
164 |
136.74 |
|
|
|
12 |
A" |
35i |
33i |
39.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10099.5 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9746.1 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.288 |
|
|
|
2 |
O |
-0.633 |
|
|
|
3 |
O |
-0.557 |
|
|
|
4 |
H |
0.282 |
|
|
|
5 |
H |
0.310 |
|
|
|
6 |
H |
0.310 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.328 |
-2.022 |
0.000 |
2.049 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.766 |
5.866 |
0.000 |
y |
5.866 |
-13.475 |
0.000 |
z |
0.000 |
0.000 |
-11.339 |
|
Traceless |
| x | y | z |
x |
1.640 |
5.866 |
0.000 |
y |
5.866 |
-2.423 |
0.000 |
z |
0.000 |
0.000 |
0.782 |
|
Polar |
3z2-r2 | 1.564 |
x2-y2 | 2.709 |
xy | 5.866 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.914 |
0.301 |
0.000 |
y |
0.301 |
2.330 |
0.000 |
z |
0.000 |
0.000 |
1.794 |
<r2> (average value of r
2) Å
2
<r2> |
51.823 |
(<r2>)1/2 |
7.199 |