Vibrational Frequencies calculated at B3LYP/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 |
1 |
A' |
3741 |
3599 |
44.24 |
|
|
|
2 |
A' |
3645 |
3506 |
0.05 |
|
|
|
3 |
A' |
3469 |
3337 |
327.04 |
|
|
|
4 |
A' |
1658 |
1595 |
72.28 |
|
|
|
5 |
A' |
1621 |
1559 |
95.66 |
|
|
|
6 |
A' |
444 |
427 |
125.71 |
|
|
|
7 |
A' |
236 |
227 |
19.34 |
|
|
|
8 |
A' |
162 |
156 |
414.17 |
|
|
|
9 |
A" |
3802 |
3658 |
40.47 |
|
|
|
10 |
A" |
782 |
752 |
261.08 |
|
|
|
11 |
A" |
164 |
158 |
233.82 |
|
|
|
12 |
A" |
121 |
117 |
6.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9922.0 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 9544.9 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 B3LYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.392 |
|
|
|
2 |
O |
-0.789 |
|
|
|
3 |
O |
-0.710 |
|
|
|
4 |
H |
0.337 |
|
|
|
5 |
H |
0.385 |
|
|
|
6 |
H |
0.385 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.025 |
-3.613 |
0.000 |
3.613 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.630 |
6.949 |
0.000 |
y |
6.949 |
-11.305 |
0.000 |
z |
0.000 |
0.000 |
-11.163 |
|
Traceless |
| x | y | z |
x |
-0.396 |
6.949 |
0.000 |
y |
6.949 |
0.092 |
0.000 |
z |
0.000 |
0.000 |
0.304 |
|
Polar |
3z2-r2 | 0.609 |
x2-y2 | -0.326 |
xy | 6.949 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.307 |
0.526 |
0.000 |
y |
0.526 |
1.852 |
0.000 |
z |
0.000 |
0.000 |
1.266 |
<r2> (average value of r
2) Å
2
<r2> |
49.652 |
(<r2>)1/2 |
7.046 |