Vibrational Frequencies calculated at PBE1PBE/6-31G(2df,p)
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' |
3581 |
3427 |
137.59 |
384.05 |
0.31 |
0.47 |
2 |
A' |
2383 |
2281 |
9.07 |
206.34 |
0.11 |
0.20 |
3 |
A' |
2196 |
2102 |
557.53 |
7.42 |
0.37 |
0.54 |
4 |
A' |
1355 |
1296 |
1.59 |
39.94 |
0.21 |
0.35 |
5 |
A' |
832 |
796 |
445.84 |
7.40 |
0.71 |
0.83 |
6 |
A' |
666 |
637 |
2.25 |
14.29 |
0.09 |
0.16 |
7 |
A' |
634 |
607 |
17.38 |
3.92 |
0.68 |
0.81 |
8 |
A' |
594 |
569 |
0.18 |
0.25 |
0.47 |
0.64 |
9 |
A' |
459 |
439 |
35.79 |
1.29 |
0.43 |
0.60 |
10 |
A' |
180 |
172 |
7.89 |
0.24 |
0.70 |
0.83 |
11 |
A' |
135 |
130 |
9.18 |
8.06 |
0.73 |
0.84 |
12 |
A" |
2373 |
2271 |
27.56 |
163.94 |
0.75 |
0.86 |
13 |
A" |
1244 |
1190 |
0.88 |
7.34 |
0.75 |
0.86 |
14 |
A" |
743 |
711 |
82.36 |
1.13 |
0.75 |
0.86 |
15 |
A" |
634 |
606 |
3.39 |
0.82 |
0.75 |
0.86 |
16 |
A" |
435 |
417 |
8.08 |
3.86 |
0.75 |
0.86 |
17 |
A" |
401 |
384 |
0.58 |
0.18 |
0.75 |
0.86 |
18 |
A" |
131 |
126 |
0.02 |
9.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9488.2 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 9080.3 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.214 |
|
|
|
2 |
C |
0.466 |
|
|
|
3 |
N |
-0.498 |
|
|
|
4 |
C |
0.285 |
|
|
|
5 |
C |
0.285 |
|
|
|
6 |
N |
-0.330 |
|
|
|
7 |
N |
-0.330 |
|
|
|
8 |
H |
0.335 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.316 |
5.229 |
0.000 |
5.392 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.070 |
-4.464 |
0.000 |
y |
-4.464 |
-33.858 |
0.000 |
z |
0.000 |
0.000 |
-51.582 |
|
Traceless |
| x | y | z |
x |
5.650 |
-4.464 |
0.000 |
y |
-4.464 |
10.468 |
0.000 |
z |
0.000 |
0.000 |
-16.118 |
|
Polar |
3z2-r2 | -32.236 |
x2-y2 | -3.212 |
xy | -4.464 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.206 |
-0.064 |
0.000 |
y |
-0.064 |
11.907 |
0.000 |
z |
0.000 |
0.000 |
9.280 |
<r2> (average value of r
2) Å
2
<r2> |
208.796 |
(<r2>)1/2 |
14.450 |