Vibrational Frequencies calculated at B3LYPultrafine/6-311G*
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 |
3602 |
3481 |
8.54 |
|
|
|
2 |
A |
3524 |
3406 |
1.64 |
|
|
|
3 |
A |
2360 |
2280 |
0.37 |
|
|
|
4 |
A |
1701 |
1643 |
10.41 |
|
|
|
5 |
A |
1218 |
1177 |
0.31 |
|
|
|
6 |
A |
828 |
800 |
2.42 |
|
|
|
7 |
A |
530 |
512 |
171.93 |
|
|
|
8 |
A |
441 |
426 |
7.45 |
|
|
|
9 |
A |
432 |
417 |
19.36 |
|
|
|
10 |
A |
197 |
190 |
24.71 |
|
|
|
11 |
B |
3602 |
3480 |
8.03 |
|
|
|
12 |
B |
3528 |
3409 |
2.90 |
|
|
|
13 |
B |
1702 |
1645 |
27.67 |
|
|
|
14 |
B |
1380 |
1334 |
106.24 |
|
|
|
15 |
B |
1218 |
1177 |
0.38 |
|
|
|
16 |
B |
589 |
569 |
362.94 |
|
|
|
17 |
B |
434 |
419 |
21.27 |
|
|
|
18 |
B |
197 |
190 |
26.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13741.3 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 13278.2 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 B3LYPultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.217 |
|
|
|
2 |
C |
0.217 |
|
|
|
3 |
N |
-0.876 |
|
|
|
4 |
N |
-0.876 |
|
|
|
5 |
H |
0.329 |
|
|
|
6 |
H |
0.330 |
|
|
|
7 |
H |
0.329 |
|
|
|
8 |
H |
0.330 |
|
|
|
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 |
1.463 |
1.463 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.670 |
4.085 |
0.000 |
y |
4.085 |
-13.234 |
0.000 |
z |
0.000 |
0.000 |
-23.794 |
|
Traceless |
| x | y | z |
x |
-5.156 |
4.085 |
0.000 |
y |
4.085 |
10.498 |
0.000 |
z |
0.000 |
0.000 |
-5.342 |
|
Polar |
3z2-r2 | -10.684 |
x2-y2 | -10.436 |
xy | 4.085 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.057 |
0.227 |
0.000 |
y |
0.227 |
9.274 |
0.000 |
z |
0.000 |
0.000 |
3.048 |
<r2> (average value of r
2) Å
2
<r2> |
96.931 |
(<r2>)1/2 |
9.845 |