Vibrational Frequencies calculated at BLYP/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 |
A1 |
3161 |
3137 |
27.72 |
|
|
|
2 |
A1 |
1632 |
1620 |
11.68 |
|
|
|
3 |
A1 |
1334 |
1323 |
12.16 |
|
|
|
4 |
B1 |
832 |
826 |
246.17 |
|
|
|
5 |
B2 |
3172 |
3148 |
21.39 |
|
|
|
6 |
B2 |
1024 |
1016 |
4.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5577.3 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 5534.9 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.004 |
|
|
|
2 |
N |
-0.608 |
|
|
|
3 |
H |
0.302 |
|
|
|
4 |
H |
0.302 |
|
|
|
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 |
3.534 |
3.534 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.735 |
0.000 |
0.000 |
y |
0.000 |
-10.933 |
0.000 |
z |
0.000 |
0.000 |
-13.552 |
|
Traceless |
| x | y | z |
x |
-0.492 |
0.000 |
0.000 |
y |
0.000 |
2.211 |
0.000 |
z |
0.000 |
0.000 |
-1.718 |
|
Polar |
3z2-r2 | -3.436 |
x2-y2 | -1.802 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.327 |
0.000 |
0.000 |
y |
0.000 |
2.388 |
0.000 |
z |
0.000 |
0.000 |
3.705 |
<r2> (average value of r
2) Å
2
<r2> |
17.382 |
(<r2>)1/2 |
4.169 |