Vibrational Frequencies calculated at BLYP/aug-cc-pVTZ
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' |
3728 |
3715 |
69.57 |
|
|
|
2 |
A' |
3653 |
3640 |
5.75 |
|
|
|
3 |
A' |
3524 |
3512 |
332.63 |
|
|
|
4 |
A' |
1613 |
1607 |
29.71 |
|
|
|
5 |
A' |
1595 |
1590 |
84.09 |
|
|
|
6 |
A' |
359 |
357 |
42.29 |
|
|
|
7 |
A' |
180 |
180 |
202.91 |
|
|
|
8 |
A' |
152 |
152 |
62.90 |
|
|
|
9 |
A" |
3750 |
3738 |
67.55 |
|
|
|
10 |
A" |
613 |
611 |
80.13 |
|
|
|
11 |
A" |
151 |
150 |
15.24 |
|
|
|
12 |
A" |
121 |
120 |
142.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9719.2 cm
-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 9686.1 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 BLYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.264 |
|
|
|
2 |
O |
-0.413 |
|
|
|
3 |
O |
-0.361 |
|
|
|
4 |
H |
0.150 |
|
|
|
5 |
H |
0.180 |
|
|
|
6 |
H |
0.180 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.111 |
-2.528 |
0.000 |
2.530 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.340 |
6.143 |
0.000 |
y |
6.143 |
-13.038 |
0.000 |
z |
0.000 |
0.000 |
-12.500 |
|
Traceless |
| x | y | z |
x |
0.430 |
6.143 |
0.000 |
y |
6.143 |
-0.619 |
0.000 |
z |
0.000 |
0.000 |
0.189 |
|
Polar |
3z2-r2 | 0.378 |
x2-y2 | 0.699 |
xy | 6.143 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.999 |
0.159 |
0.000 |
y |
0.159 |
3.618 |
0.000 |
z |
0.000 |
0.000 |
3.053 |
<r2> (average value of r
2) Å
2
<r2> |
54.919 |
(<r2>)1/2 |
7.411 |