Vibrational Frequencies calculated at HSEh1PBE/aug-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 |
A' |
3860 |
3713 |
45.52 |
63.29 |
0.19 |
0.32 |
2 |
A' |
3477 |
3344 |
2.07 |
123.59 |
0.07 |
0.13 |
3 |
A' |
1675 |
1611 |
13.86 |
4.32 |
0.51 |
0.67 |
4 |
A' |
1409 |
1355 |
28.12 |
2.82 |
0.17 |
0.30 |
5 |
A' |
1150 |
1106 |
125.63 |
2.60 |
0.13 |
0.23 |
6 |
A' |
972 |
935 |
15.12 |
8.23 |
0.26 |
0.41 |
7 |
A" |
3558 |
3422 |
3.02 |
53.24 |
0.75 |
0.86 |
8 |
A" |
1346 |
1294 |
0.09 |
2.09 |
0.75 |
0.86 |
9 |
A" |
426 |
410 |
164.34 |
0.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8936.3 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 8595.0 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.162 |
|
|
|
2 |
O |
-0.328 |
|
|
|
3 |
H |
0.188 |
|
|
|
4 |
H |
0.151 |
|
|
|
5 |
H |
0.151 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.102 |
0.545 |
0.000 |
0.554 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.434 |
3.763 |
0.000 |
y |
3.763 |
-12.850 |
0.000 |
z |
0.000 |
0.000 |
-11.763 |
|
Traceless |
| x | y | z |
x |
0.872 |
3.763 |
0.000 |
y |
3.763 |
-1.251 |
0.000 |
z |
0.000 |
0.000 |
0.379 |
|
Polar |
3z2-r2 | 0.758 |
x2-y2 | 1.416 |
xy | 3.763 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.649 |
0.247 |
0.000 |
y |
0.247 |
3.166 |
0.000 |
z |
0.000 |
0.000 |
2.476 |
<r2> (average value of r
2) Å
2
<r2> |
20.646 |
(<r2>)1/2 |
4.544 |