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' |
3779 |
3779 |
13.46 |
82.70 |
0.31 |
0.47 |
2 |
A' |
3516 |
3516 |
1.45 |
116.17 |
0.13 |
0.22 |
3 |
A' |
1700 |
1700 |
22.90 |
15.68 |
0.68 |
0.81 |
4 |
A' |
1368 |
1368 |
36.25 |
8.46 |
0.69 |
0.82 |
5 |
A' |
1076 |
1076 |
129.29 |
8.76 |
0.62 |
0.77 |
6 |
A' |
917 |
917 |
74.20 |
21.35 |
0.09 |
0.17 |
7 |
A" |
3654 |
3654 |
0.14 |
55.78 |
0.75 |
0.86 |
8 |
A" |
1294 |
1294 |
0.08 |
15.97 |
0.75 |
0.86 |
9 |
A" |
503 |
503 |
283.01 |
14.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8902.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8902.9 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 wB97X-D/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.433 |
|
|
|
2 |
O |
-0.455 |
|
|
|
3 |
H |
0.353 |
|
|
|
4 |
H |
0.268 |
|
|
|
5 |
H |
0.268 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.108 |
0.827 |
0.000 |
0.834 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.361 |
4.646 |
0.000 |
y |
4.646 |
-12.539 |
0.000 |
z |
0.000 |
0.000 |
-11.205 |
|
Traceless |
| x | y | z |
x |
0.510 |
4.646 |
0.000 |
y |
4.646 |
-1.256 |
0.000 |
z |
0.000 |
0.000 |
0.746 |
|
Polar |
3z2-r2 | 1.491 |
x2-y2 | 1.178 |
xy | 4.646 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.494 |
0.505 |
0.000 |
y |
0.505 |
2.467 |
0.000 |
z |
0.000 |
0.000 |
1.525 |
<r2> (average value of r
2) Å
2
<r2> |
19.056 |
(<r2>)1/2 |
4.365 |