Vibrational Frequencies calculated at wB97X-D/TZVP
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' |
3801 |
3630 |
101.70 |
42.30 |
0.25 |
0.40 |
2 |
A' |
1801 |
1720 |
462.37 |
1.96 |
0.65 |
0.79 |
3 |
A' |
1393 |
1331 |
335.67 |
11.90 |
0.21 |
0.35 |
4 |
A' |
1350 |
1290 |
71.54 |
4.35 |
0.74 |
0.85 |
5 |
A' |
955 |
912 |
194.49 |
11.09 |
0.09 |
0.16 |
6 |
A' |
690 |
659 |
5.87 |
7.13 |
0.50 |
0.66 |
7 |
A' |
608 |
580 |
10.50 |
3.13 |
0.66 |
0.79 |
8 |
A" |
792 |
757 |
10.99 |
0.13 |
0.75 |
0.86 |
9 |
A" |
488 |
466 |
140.90 |
1.40 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5939.4 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 5672.1 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 wB97X-D/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.260 |
|
|
|
2 |
O |
-0.210 |
|
|
|
3 |
O |
-0.201 |
|
|
|
4 |
O |
-0.150 |
|
|
|
5 |
H |
0.301 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.141 |
-2.205 |
0.000 |
2.483 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.523 |
-2.595 |
0.000 |
y |
-2.595 |
-20.489 |
0.000 |
z |
0.000 |
0.000 |
-20.876 |
|
Traceless |
| x | y | z |
x |
-3.840 |
-2.595 |
0.000 |
y |
-2.595 |
2.211 |
0.000 |
z |
0.000 |
0.000 |
1.630 |
|
Polar |
3z2-r2 | 3.260 |
x2-y2 | -4.034 |
xy | -2.595 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.239 |
-0.319 |
0.000 |
y |
-0.319 |
3.653 |
0.000 |
z |
0.000 |
0.000 |
1.670 |
<r2> (average value of r
2) Å
2
<r2> |
54.914 |
(<r2>)1/2 |
7.410 |