Vibrational Frequencies calculated at B3LYP/6-311G**
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' |
3877 |
3748 |
44.95 |
|
|
|
2 |
A' |
3803 |
3677 |
12.00 |
|
|
|
3 |
A' |
3702 |
3579 |
264.47 |
|
|
|
4 |
A' |
1662 |
1607 |
47.63 |
|
|
|
5 |
A' |
1634 |
1580 |
69.44 |
|
|
|
6 |
A' |
410 |
397 |
45.70 |
|
|
|
7 |
A' |
204 |
197 |
52.07 |
|
|
|
8 |
A' |
131 |
127 |
333.65 |
|
|
|
9 |
A" |
3900 |
3770 |
52.40 |
|
|
|
10 |
A" |
666 |
644 |
132.66 |
|
|
|
11 |
A" |
176 |
170 |
163.33 |
|
|
|
12 |
A" |
20i |
19i |
41.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10072.9 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 9738.5 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.232 |
|
|
|
2 |
O |
-0.523 |
|
|
|
3 |
O |
-0.468 |
|
|
|
4 |
H |
0.231 |
|
|
|
5 |
H |
0.264 |
|
|
|
6 |
H |
0.264 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.286 |
-2.220 |
0.000 |
2.239 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.023 |
6.501 |
0.000 |
y |
6.501 |
-13.554 |
0.000 |
z |
0.000 |
0.000 |
-11.485 |
|
Traceless |
| x | y | z |
x |
1.497 |
6.501 |
0.000 |
y |
6.501 |
-2.301 |
0.000 |
z |
0.000 |
0.000 |
0.804 |
|
Polar |
3z2-r2 | 1.608 |
x2-y2 | 2.532 |
xy | 6.501 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.789 |
0.340 |
0.000 |
y |
0.340 |
2.225 |
0.000 |
z |
0.000 |
0.000 |
1.712 |
<r2> (average value of r
2) Å
2
<r2> |
51.974 |
(<r2>)1/2 |
7.209 |