Vibrational Frequencies calculated at wB97X-D/cc-pVQZ
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' |
3907 |
3907 |
43.85 |
54.12 |
0.23 |
0.38 |
2 |
A' |
3491 |
3491 |
1.55 |
106.77 |
0.09 |
0.16 |
3 |
A' |
1684 |
1684 |
15.48 |
5.13 |
0.50 |
0.67 |
4 |
A' |
1419 |
1419 |
29.87 |
1.76 |
0.51 |
0.68 |
5 |
A' |
1155 |
1155 |
134.09 |
1.81 |
0.49 |
0.66 |
6 |
A' |
993 |
993 |
15.61 |
11.54 |
0.18 |
0.31 |
7 |
A" |
3572 |
3572 |
1.83 |
50.14 |
0.75 |
0.86 |
8 |
A" |
1352 |
1352 |
0.08 |
3.57 |
0.75 |
0.86 |
9 |
A" |
427 |
427 |
172.02 |
1.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8999.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8999.7 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 wB97X-D/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.198 |
|
|
|
2 |
O |
-0.362 |
|
|
|
3 |
H |
0.260 |
|
|
|
4 |
H |
0.150 |
|
|
|
5 |
H |
0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.100 |
0.560 |
0.000 |
0.568 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.176 |
3.776 |
0.000 |
y |
3.776 |
-12.554 |
0.000 |
z |
0.000 |
0.000 |
-11.490 |
|
Traceless |
| x | y | z |
x |
0.846 |
3.776 |
0.000 |
y |
3.776 |
-1.221 |
0.000 |
z |
0.000 |
0.000 |
0.375 |
|
Polar |
3z2-r2 | 0.750 |
x2-y2 | 1.378 |
xy | 3.776 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.302 |
0.298 |
0.000 |
y |
0.298 |
2.822 |
0.000 |
z |
0.000 |
0.000 |
2.144 |
<r2> (average value of r
2) Å
2
<r2> |
20.441 |
(<r2>)1/2 |
4.521 |