Vibrational Frequencies calculated at PBEPBEultrafine/TZVP
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 |
3521 |
3481 |
21.44 |
|
|
|
2 |
A |
1260 |
1246 |
0.00 |
|
|
|
3 |
A |
852 |
843 |
8.66 |
|
|
|
4 |
A |
689 |
681 |
109.08 |
|
|
|
5 |
A |
521 |
515 |
0.55 |
|
|
|
6 |
B |
3521 |
3481 |
115.57 |
|
|
|
7 |
B |
2197 |
2172 |
546.99 |
|
|
|
8 |
B |
854 |
845 |
413.22 |
|
|
|
9 |
B |
523 |
517 |
75.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6969.4 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 6890.0 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 PBEPBEultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.174 |
|
|
|
2 |
N |
-0.319 |
|
|
|
3 |
N |
-0.319 |
|
|
|
4 |
H |
0.232 |
|
|
|
5 |
H |
0.232 |
|
|
|
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 |
2.150 |
2.150 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.011 |
4.399 |
0.000 |
y |
4.399 |
-16.116 |
0.000 |
z |
0.000 |
0.000 |
-17.588 |
|
Traceless |
| x | y | z |
x |
-0.159 |
4.399 |
0.000 |
y |
4.399 |
1.183 |
0.000 |
z |
0.000 |
0.000 |
-1.025 |
|
Polar |
3z2-r2 | -2.049 |
x2-y2 | -0.895 |
xy | 4.399 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.329 |
0.278 |
0.000 |
y |
0.278 |
6.692 |
0.000 |
z |
0.000 |
0.000 |
2.311 |
<r2> (average value of r
2) Å
2
<r2> |
39.308 |
(<r2>)1/2 |
6.270 |