Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3413 |
3389 |
37.54 |
124.31 |
0.33 |
0.49 |
2 |
A' |
2218 |
2203 |
292.28 |
13.64 |
0.41 |
0.58 |
3 |
A' |
1271 |
1263 |
0.37 |
24.70 |
0.26 |
0.42 |
4 |
A' |
1147 |
1139 |
194.43 |
3.09 |
0.55 |
0.71 |
5 |
A' |
538 |
534 |
14.25 |
0.54 |
0.44 |
0.62 |
6 |
A" |
600 |
595 |
0.19 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4593.3 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 4561.6 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 PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.249 |
|
|
|
2 |
N |
0.184 |
|
|
|
3 |
N |
-0.109 |
|
|
|
4 |
H |
0.175 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.713 |
-0.886 |
0.000 |
1.928 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.520 |
-1.732 |
0.000 |
y |
-1.732 |
-19.312 |
0.000 |
z |
0.000 |
0.000 |
-16.985 |
|
Traceless |
| x | y | z |
x |
3.629 |
-1.732 |
0.000 |
y |
-1.732 |
-3.559 |
0.000 |
z |
0.000 |
0.000 |
-0.069 |
|
Polar |
3z2-r2 | -0.139 |
x2-y2 | 4.792 |
xy | -1.732 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.313 |
-0.888 |
0.000 |
y |
-0.888 |
5.606 |
0.000 |
z |
0.000 |
0.000 |
1.761 |
<r2> (average value of r
2) Å
2
<r2> |
33.682 |
(<r2>)1/2 |
5.804 |