Vibrational Frequencies calculated at PBEPBE/6-31G**
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 |
3589 |
3540 |
9.39 |
|
|
|
2 |
A |
3582 |
3533 |
15.07 |
|
|
|
3 |
A |
3470 |
3422 |
0.91 |
|
|
|
4 |
A |
3466 |
3418 |
12.09 |
|
|
|
5 |
A |
3405 |
3358 |
8.43 |
|
|
|
6 |
A |
1711 |
1688 |
224.37 |
|
|
|
7 |
A |
1595 |
1573 |
123.36 |
|
|
|
8 |
A |
1579 |
1557 |
35.77 |
|
|
|
9 |
A |
1424 |
1404 |
99.87 |
|
|
|
10 |
A |
1161 |
1146 |
23.55 |
|
|
|
11 |
A |
1113 |
1098 |
68.40 |
|
|
|
12 |
A |
1073 |
1058 |
12.10 |
|
|
|
13 |
A |
926 |
913 |
6.56 |
|
|
|
14 |
A |
801 |
790 |
48.99 |
|
|
|
15 |
A |
750 |
740 |
239.67 |
|
|
|
16 |
A |
656 |
647 |
158.77 |
|
|
|
17 |
A |
575 |
567 |
208.67 |
|
|
|
18 |
A |
526 |
519 |
15.51 |
|
|
|
19 |
A |
462 |
456 |
0.07 |
|
|
|
20 |
A |
401 |
395 |
12.83 |
|
|
|
21 |
A |
355 |
351 |
31.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16309.5 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 16086.1 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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.485 |
|
|
|
2 |
N |
-0.558 |
|
|
|
3 |
N |
-0.598 |
|
|
|
4 |
N |
-0.594 |
|
|
|
5 |
H |
0.205 |
|
|
|
6 |
H |
0.259 |
|
|
|
7 |
H |
0.265 |
|
|
|
8 |
H |
0.275 |
|
|
|
9 |
H |
0.261 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.015 |
-2.404 |
-0.075 |
2.611 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.544 |
-1.416 |
3.194 |
y |
-1.416 |
-25.692 |
0.185 |
z |
3.194 |
0.185 |
-26.152 |
|
Traceless |
| x | y | z |
x |
8.378 |
-1.416 |
3.194 |
y |
-1.416 |
-3.844 |
0.185 |
z |
3.194 |
0.185 |
-4.534 |
|
Polar |
3z2-r2 | -9.067 |
x2-y2 | 8.148 |
xy | -1.416 |
xz | 3.194 |
yz | 0.185 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.640 |
-0.327 |
0.076 |
y |
-0.327 |
6.211 |
-0.009 |
z |
0.076 |
-0.009 |
2.448 |
<r2> (average value of r
2) Å
2
<r2> |
73.330 |
(<r2>)1/2 |
8.563 |