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' |
3354 |
3319 |
0.30 |
|
|
|
2 |
A' |
3020 |
2989 |
33.73 |
|
|
|
3 |
A' |
2917 |
2887 |
55.30 |
|
|
|
4 |
A' |
1703 |
1685 |
23.05 |
|
|
|
5 |
A' |
1442 |
1427 |
4.65 |
|
|
|
6 |
A' |
1315 |
1301 |
44.42 |
|
|
|
7 |
A' |
1039 |
1029 |
39.73 |
|
|
|
8 |
A" |
1140 |
1128 |
50.08 |
|
|
|
9 |
A" |
1057 |
1046 |
19.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8493.3 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 8404.9 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 |
-0.156 |
|
|
|
2 |
N |
-0.299 |
|
|
|
3 |
H |
0.119 |
|
|
|
4 |
H |
0.145 |
|
|
|
5 |
H |
0.191 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.414 |
1.313 |
0.000 |
1.930 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.593 |
2.029 |
0.000 |
y |
2.029 |
-12.729 |
0.000 |
z |
0.000 |
0.000 |
-13.564 |
|
Traceless |
| x | y | z |
x |
1.554 |
2.029 |
0.000 |
y |
2.029 |
-0.151 |
0.000 |
z |
0.000 |
0.000 |
-1.403 |
|
Polar |
3z2-r2 | -2.806 |
x2-y2 | 1.137 |
xy | 2.029 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.794 |
0.212 |
0.000 |
y |
0.212 |
3.900 |
0.000 |
z |
0.000 |
0.000 |
1.548 |
<r2> (average value of r
2) Å
2
<r2> |
19.626 |
(<r2>)1/2 |
4.430 |