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 |
A1 |
3392 |
3369 |
4.81 |
|
|
|
2 |
A1 |
2975 |
2954 |
37.17 |
|
|
|
3 |
A1 |
1612 |
1601 |
36.24 |
|
|
|
4 |
A1 |
1432 |
1422 |
0.22 |
|
|
|
5 |
A1 |
1069 |
1061 |
28.23 |
|
|
|
6 |
A1 |
819 |
813 |
0.69 |
|
|
|
7 |
A1 |
439 |
436 |
3.36 |
|
|
|
8 |
A2 |
3477 |
3453 |
0.00 |
|
|
|
9 |
A2 |
1350 |
1340 |
0.00 |
|
|
|
10 |
A2 |
1044 |
1037 |
0.00 |
|
|
|
11 |
A2 |
255 |
253 |
0.00 |
|
|
|
12 |
B1 |
3474 |
3451 |
0.13 |
|
|
|
13 |
B1 |
3013 |
2993 |
24.18 |
|
|
|
14 |
B1 |
1328 |
1318 |
0.67 |
|
|
|
15 |
B1 |
821 |
815 |
0.06 |
|
|
|
16 |
B1 |
385 |
383 |
75.98 |
|
|
|
17 |
B2 |
3392 |
3369 |
0.49 |
|
|
|
18 |
B2 |
1600 |
1589 |
2.07 |
|
|
|
19 |
B2 |
1334 |
1325 |
14.91 |
|
|
|
20 |
B2 |
1036 |
1029 |
57.78 |
|
|
|
21 |
B2 |
762 |
757 |
428.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17504.3 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 17383.6 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 |
C |
-0.049 |
|
|
|
2 |
N |
-0.284 |
|
|
|
3 |
N |
-0.284 |
|
|
|
4 |
H |
0.088 |
|
|
|
5 |
H |
0.088 |
|
|
|
6 |
H |
0.110 |
|
|
|
7 |
H |
0.110 |
|
|
|
8 |
H |
0.110 |
|
|
|
9 |
H |
0.110 |
|
|
|
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 |
-1.769 |
1.769 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.142 |
0.000 |
0.000 |
y |
0.000 |
-25.848 |
0.000 |
z |
0.000 |
0.000 |
-18.580 |
|
Traceless |
| x | y | z |
x |
5.072 |
0.000 |
0.000 |
y |
0.000 |
-7.987 |
0.000 |
z |
0.000 |
0.000 |
2.914 |
|
Polar |
3z2-r2 | 5.829 |
x2-y2 | 8.706 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.608 |
0.000 |
0.000 |
y |
0.000 |
5.270 |
0.000 |
z |
0.000 |
0.000 |
4.731 |
<r2> (average value of r
2) Å
2
<r2> |
54.367 |
(<r2>)1/2 |
7.373 |