Vibrational Frequencies calculated at SVWN/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 |
3653 |
3615 |
47.64 |
|
|
|
2 |
A |
3505 |
3468 |
26.81 |
|
|
|
3 |
A |
3471 |
3435 |
8.49 |
|
|
|
4 |
A |
2937 |
2906 |
70.47 |
|
|
|
5 |
A |
1733 |
1715 |
277.51 |
|
|
|
6 |
A |
1541 |
1525 |
55.84 |
|
|
|
7 |
A |
1361 |
1346 |
26.36 |
|
|
|
8 |
A |
1293 |
1280 |
22.13 |
|
|
|
9 |
A |
1093 |
1081 |
93.26 |
|
|
|
10 |
A |
1036 |
1026 |
29.43 |
|
|
|
11 |
A |
1001 |
991 |
1.79 |
|
|
|
12 |
A |
777 |
769 |
44.57 |
|
|
|
13 |
A |
571 |
565 |
97.26 |
|
|
|
14 |
A |
520 |
514 |
32.18 |
|
|
|
15 |
A |
254 |
251 |
192.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12371.8 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12243.1 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 SVWN/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.075 |
|
|
|
2 |
N |
-0.430 |
|
|
|
3 |
N |
-0.405 |
|
|
|
4 |
H |
0.097 |
|
|
|
5 |
H |
0.239 |
|
|
|
6 |
H |
0.238 |
|
|
|
7 |
H |
0.186 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.007 |
1.680 |
0.493 |
2.664 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.500 |
-2.684 |
1.089 |
y |
-2.684 |
-17.363 |
0.000 |
z |
1.089 |
0.000 |
-20.639 |
|
Traceless |
| x | y | z |
x |
4.501 |
-2.684 |
1.089 |
y |
-2.684 |
0.207 |
0.000 |
z |
1.089 |
0.000 |
-4.708 |
|
Polar |
3z2-r2 | -9.416 |
x2-y2 | 2.863 |
xy | -2.684 |
xz | 1.089 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.770 |
0.176 |
0.026 |
y |
0.176 |
4.097 |
-0.013 |
z |
0.026 |
-0.013 |
2.189 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |