Vibrational Frequencies calculated at B3LYP/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' |
3710 |
3586 |
62.46 |
54.61 |
0.07 |
0.12 |
2 |
A' |
1600 |
1546 |
92.63 |
4.76 |
0.67 |
0.80 |
3 |
A' |
872 |
843 |
87.02 |
4.50 |
0.55 |
0.71 |
4 |
A' |
658 |
636 |
112.15 |
3.71 |
0.09 |
0.17 |
5 |
A" |
3805 |
3678 |
183.00 |
18.28 |
0.75 |
0.86 |
6 |
A" |
833 |
805 |
0.02 |
3.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5738.5 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 5546.9 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.039 |
|
|
|
2 |
O |
-0.470 |
|
|
|
3 |
H |
0.254 |
|
|
|
4 |
H |
0.254 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.025 |
-4.087 |
0.000 |
4.561 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.697 |
1.724 |
0.000 |
y |
1.724 |
-11.577 |
0.000 |
z |
0.000 |
0.000 |
-9.608 |
|
Traceless |
| x | y | z |
x |
-1.104 |
1.724 |
0.000 |
y |
1.724 |
-0.924 |
0.000 |
z |
0.000 |
0.000 |
2.029 |
|
Polar |
3z2-r2 | 4.058 |
x2-y2 | -0.120 |
xy | 1.724 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.218 |
0.173 |
0.000 |
y |
0.173 |
2.491 |
0.000 |
z |
0.000 |
0.000 |
1.455 |
<r2> (average value of r
2) Å
2
<r2> |
19.782 |
(<r2>)1/2 |
4.448 |