Vibrational Frequencies calculated at B3LYPultrafine/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 |
A1 |
3053 |
2947 |
3.08 |
131.58 |
0.00 |
0.00 |
2 |
A1 |
2372 |
2289 |
8.46 |
51.26 |
0.25 |
0.39 |
3 |
A1 |
1409 |
1360 |
1.29 |
10.93 |
0.55 |
0.71 |
4 |
A1 |
931 |
898 |
1.28 |
3.64 |
0.15 |
0.26 |
5 |
E |
3128 |
3019 |
1.25 |
63.48 |
0.75 |
0.86 |
5 |
E |
3128 |
3019 |
1.25 |
63.48 |
0.75 |
0.86 |
6 |
E |
1472 |
1421 |
8.60 |
13.44 |
0.75 |
0.86 |
6 |
E |
1472 |
1421 |
8.60 |
13.44 |
0.75 |
0.86 |
7 |
E |
1061 |
1024 |
2.67 |
0.03 |
0.75 |
0.86 |
7 |
E |
1061 |
1024 |
2.67 |
0.03 |
0.75 |
0.86 |
8 |
E |
394 |
380 |
0.73 |
2.57 |
0.75 |
0.86 |
8 |
E |
394 |
380 |
0.73 |
2.57 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9938.2 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9590.4 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.491 |
|
|
|
2 |
C |
0.247 |
|
|
|
3 |
N |
-0.285 |
|
|
|
4 |
H |
0.176 |
|
|
|
5 |
H |
0.176 |
|
|
|
6 |
H |
0.176 |
|
|
|
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 |
-3.827 |
3.827 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.187 |
0.000 |
0.000 |
y |
0.000 |
-17.187 |
0.000 |
z |
0.000 |
0.000 |
-20.320 |
|
Traceless |
| x | y | z |
x |
1.567 |
0.000 |
0.000 |
y |
0.000 |
1.567 |
0.000 |
z |
0.000 |
0.000 |
-3.133 |
|
Polar |
3z2-r2 | -6.266 |
x2-y2 | 0.000 |
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 |
2.842 |
0.000 |
0.000 |
y |
0.000 |
2.842 |
0.000 |
z |
0.000 |
0.000 |
5.185 |
<r2> (average value of r
2) Å
2
<r2> |
45.012 |
(<r2>)1/2 |
6.709 |