Vibrational Frequencies calculated at wB97X-D/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3086 |
2939 |
20.55 |
|
|
|
2 |
A1 |
2280 |
2172 |
156.07 |
|
|
|
3 |
A1 |
1465 |
1396 |
2.49 |
|
|
|
4 |
A1 |
983 |
937 |
13.76 |
|
|
|
5 |
E |
3178 |
3027 |
5.41 |
|
|
|
5 |
E |
3178 |
3027 |
5.39 |
|
|
|
6 |
E |
1505 |
1433 |
12.91 |
|
|
|
6 |
E |
1505 |
1433 |
12.89 |
|
|
|
7 |
E |
1154 |
1100 |
0.12 |
|
|
|
7 |
E |
1154 |
1100 |
0.12 |
|
|
|
8 |
E |
295 |
281 |
1.44 |
|
|
|
8 |
E |
295 |
281 |
1.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10038.4 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 9562.5 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.404 |
|
|
|
2 |
N |
-0.142 |
|
|
|
3 |
C |
-0.026 |
|
|
|
4 |
H |
0.191 |
|
|
|
5 |
H |
0.191 |
|
|
|
6 |
H |
0.191 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.877 |
3.877 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.931 |
0.000 |
0.000 |
y |
0.000 |
-17.931 |
0.000 |
z |
0.000 |
0.000 |
-21.518 |
|
Traceless |
| x | y | z |
x |
1.794 |
0.000 |
0.000 |
y |
0.000 |
1.794 |
0.000 |
z |
0.000 |
0.000 |
-3.588 |
|
Polar |
3z2-r2 | -7.175 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.309 |
0.000 |
0.000 |
y |
0.000 |
3.308 |
0.000 |
z |
0.000 |
0.000 |
5.856 |
<r2> (average value of r
2) Å
2
<r2> |
42.908 |
(<r2>)1/2 |
6.550 |