Vibrational Frequencies calculated at wB97X-D/cc-pVTZ
| 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 |
3390 |
3241 |
0.36 |
|
|
|
| 2 |
A1 |
1628 |
1557 |
45.97 |
|
|
|
| 3 |
A1 |
1458 |
1394 |
13.41 |
|
|
|
| 4 |
B1 |
746 |
713 |
159.54 |
|
|
|
| 5 |
B2 |
3453 |
3301 |
7.15 |
|
|
|
| 6 |
B2 |
1033 |
987 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5854.3 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 5596.7 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-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.292 |
|
|
|
| 2 |
N |
-0.031 |
|
|
|
| 3 |
H |
0.162 |
|
|
|
| 4 |
H |
0.162 |
|
|
|
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 |
3.794 |
3.794 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-12.964 |
0.000 |
0.000 |
| y |
0.000 |
-11.104 |
0.000 |
| z |
0.000 |
0.000 |
-13.926 |
|
| Traceless |
| | x | y | z |
| x |
-0.450 |
0.000 |
0.000 |
| y |
0.000 |
2.342 |
0.000 |
| z |
0.000 |
0.000 |
-1.892 |
|
| Polar |
| 3z2-r2 | -3.784 |
| x2-y2 | -1.861 |
| 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 |
2.098 |
0.000 |
0.000 |
| y |
0.000 |
2.759 |
0.000 |
| z |
0.000 |
0.000 |
3.789 |
<r2> (average value of r
2) Å
2
| <r2> |
17.019 |
| (<r2>)1/2 |
4.125 |