Vibrational Frequencies calculated at PBE1PBE/cc-pVDZ
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' |
3510 |
3375 |
45.40 |
126.13 |
0.33 |
0.50 |
2 |
A' |
2354 |
2263 |
339.14 |
14.42 |
0.37 |
0.55 |
3 |
A' |
1336 |
1285 |
4.16 |
20.15 |
0.29 |
0.45 |
4 |
A' |
1200 |
1153 |
193.09 |
4.51 |
0.60 |
0.75 |
5 |
A' |
544 |
523 |
16.77 |
0.72 |
0.53 |
0.69 |
6 |
A" |
620 |
596 |
0.39 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4781.3 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 4597.2 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 PBE1PBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.206 |
|
|
|
2 |
N |
0.226 |
|
|
|
3 |
N |
-0.179 |
|
|
|
4 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.744 |
-0.751 |
0.000 |
1.899 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.370 |
-1.981 |
0.000 |
y |
-1.981 |
-19.122 |
0.000 |
z |
0.000 |
0.000 |
-16.682 |
|
Traceless |
| x | y | z |
x |
3.532 |
-1.981 |
0.000 |
y |
-1.981 |
-3.596 |
0.000 |
z |
0.000 |
0.000 |
0.064 |
|
Polar |
3z2-r2 | 0.128 |
x2-y2 | 4.752 |
xy | -1.981 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.798 |
-0.767 |
0.000 |
y |
-0.767 |
5.181 |
0.000 |
z |
0.000 |
0.000 |
1.238 |
<r2> (average value of r
2) Å
2
<r2> |
33.263 |
(<r2>)1/2 |
5.767 |