Vibrational Frequencies calculated at HSEh1PBE/3-21G
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 |
3529 |
3400 |
2.95 |
|
|
|
2 |
A |
3395 |
3271 |
7.81 |
|
|
|
3 |
A |
1748 |
1684 |
10.27 |
|
|
|
4 |
A |
1318 |
1269 |
2.59 |
|
|
|
5 |
A |
1134 |
1093 |
10.91 |
|
|
|
6 |
A |
628 |
605 |
156.03 |
|
|
|
7 |
A |
489 |
471 |
17.87 |
|
|
|
8 |
B |
3536 |
3406 |
0.86 |
|
|
|
9 |
B |
3383 |
3259 |
23.94 |
|
|
|
10 |
B |
1733 |
1669 |
8.40 |
|
|
|
11 |
B |
1298 |
1251 |
6.80 |
|
|
|
12 |
B |
827 |
797 |
221.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11509.4 cm
-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 11087.0 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.576 |
|
|
|
2 |
N |
-0.576 |
|
|
|
3 |
H |
0.272 |
|
|
|
4 |
H |
0.272 |
|
|
|
5 |
H |
0.304 |
|
|
|
6 |
H |
0.304 |
|
|
|
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 |
2.231 |
2.231 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.960 |
2.879 |
0.000 |
y |
2.879 |
-11.914 |
0.000 |
z |
0.000 |
0.000 |
-12.448 |
|
Traceless |
| x | y | z |
x |
0.221 |
2.879 |
0.000 |
y |
2.879 |
0.290 |
0.000 |
z |
0.000 |
0.000 |
-0.511 |
|
Polar |
3z2-r2 | -1.022 |
x2-y2 | -0.046 |
xy | 2.879 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.589 |
0.331 |
0.000 |
y |
0.331 |
2.453 |
0.000 |
z |
0.000 |
0.000 |
1.609 |
<r2> (average value of r
2) Å
2
<r2> |
23.227 |
(<r2>)1/2 |
4.819 |