Vibrational Frequencies calculated at wB97X-D/CEP-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' |
3686 |
3686 |
76.23 |
61.35 |
0.29 |
0.45 |
2 |
A' |
1645 |
1645 |
228.59 |
2.16 |
0.62 |
0.76 |
3 |
A' |
1298 |
1298 |
159.87 |
6.23 |
0.60 |
0.75 |
4 |
A' |
1271 |
1271 |
212.04 |
7.40 |
0.41 |
0.58 |
5 |
A' |
906 |
906 |
128.32 |
17.35 |
0.15 |
0.26 |
6 |
A' |
620 |
620 |
0.55 |
8.60 |
0.63 |
0.77 |
7 |
A' |
543 |
543 |
13.00 |
5.07 |
0.70 |
0.83 |
8 |
A" |
693 |
693 |
1.76 |
0.09 |
0.75 |
0.86 |
9 |
A" |
470 |
470 |
202.36 |
5.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5566.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5566.5 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 wB97X-D/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.098 |
|
|
|
2 |
O |
-0.213 |
|
|
|
3 |
O |
-0.054 |
|
|
|
4 |
O |
-0.009 |
|
|
|
5 |
H |
0.375 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.271 |
-2.494 |
0.000 |
2.799 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.607 |
-2.989 |
0.000 |
y |
-2.989 |
-20.421 |
0.000 |
z |
0.000 |
0.000 |
-21.198 |
|
Traceless |
| x | y | z |
x |
-4.798 |
-2.989 |
0.000 |
y |
-2.989 |
2.982 |
0.000 |
z |
0.000 |
0.000 |
1.816 |
|
Polar |
3z2-r2 | 3.632 |
x2-y2 | -5.187 |
xy | -2.989 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.501 |
-0.440 |
0.000 |
y |
-0.440 |
3.756 |
0.000 |
z |
0.000 |
0.000 |
0.984 |
<r2> (average value of r
2) Å
2
<r2> |
48.618 |
(<r2>)1/2 |
6.973 |