Vibrational Frequencies calculated at HSEh1PBE/6-311G**
| 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' |
3581 |
3439 |
15.96 |
92.90 |
0.62 |
0.77 |
| 2 |
A' |
3412 |
3277 |
17.21 |
302.45 |
0.28 |
0.44 |
| 3 |
A' |
2923 |
2807 |
118.30 |
164.00 |
0.48 |
0.65 |
| 4 |
A' |
1702 |
1635 |
12.75 |
22.14 |
0.44 |
0.61 |
| 5 |
A' |
1462 |
1404 |
10.41 |
7.48 |
0.37 |
0.54 |
| 6 |
A' |
1396 |
1341 |
19.12 |
3.43 |
0.62 |
0.77 |
| 7 |
A' |
1079 |
1036 |
26.06 |
9.80 |
0.52 |
0.69 |
| 8 |
A" |
1170 |
1123 |
12.52 |
1.07 |
0.75 |
0.86 |
| 9 |
A" |
821 |
788 |
171.91 |
0.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8772.5 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 8425.1 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 HSEh1PBE/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.184 |
|
|
|
| 2 |
N |
-0.337 |
|
|
|
| 3 |
H |
0.078 |
|
|
|
| 4 |
H |
0.205 |
|
|
|
| 5 |
H |
0.239 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.296 |
-3.221 |
0.000 |
3.472 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.825 |
-2.212 |
0.000 |
| y |
-2.212 |
-13.403 |
0.000 |
| z |
0.000 |
0.000 |
-13.578 |
|
| Traceless |
| | x | y | z |
| x |
1.666 |
-2.212 |
0.000 |
| y |
-2.212 |
-0.701 |
0.000 |
| z |
0.000 |
0.000 |
-0.965 |
|
| Polar |
| 3z2-r2 | -1.929 |
| x2-y2 | 1.578 |
| xy | -2.212 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.948 |
-0.155 |
0.000 |
| y |
-0.155 |
3.945 |
0.000 |
| z |
0.000 |
0.000 |
1.801 |
<r2> (average value of r
2) Å
2
| <r2> |
19.714 |
| (<r2>)1/2 |
4.440 |