Vibrational Frequencies calculated at B3LYPultrafine/Def2TZVPP
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' |
3186 |
3186 |
5.04 |
85.94 |
0.58 |
0.73 |
2 |
A' |
3067 |
3067 |
17.51 |
102.77 |
0.12 |
0.22 |
3 |
A' |
2302 |
2302 |
34.10 |
206.23 |
0.27 |
0.42 |
4 |
A' |
1701 |
1701 |
29.75 |
58.00 |
0.23 |
0.37 |
5 |
A' |
1505 |
1505 |
14.14 |
27.42 |
0.39 |
0.56 |
6 |
A' |
1228 |
1228 |
11.04 |
3.57 |
0.74 |
0.85 |
7 |
A' |
957 |
957 |
6.19 |
1.52 |
0.06 |
0.11 |
8 |
A' |
635 |
635 |
5.35 |
3.88 |
0.21 |
0.35 |
9 |
A' |
256 |
256 |
5.79 |
9.37 |
0.50 |
0.67 |
10 |
A" |
1100 |
1100 |
18.14 |
0.55 |
0.75 |
0.86 |
11 |
A" |
780 |
780 |
1.75 |
3.39 |
0.75 |
0.86 |
12 |
A" |
377 |
377 |
8.55 |
0.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8546.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8546.1 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 B3LYPultrafine/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.033 |
|
|
|
2 |
N |
-0.172 |
|
|
|
3 |
C |
-0.033 |
|
|
|
4 |
N |
-0.021 |
|
|
|
5 |
H |
0.139 |
|
|
|
6 |
H |
0.120 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.435 |
-4.501 |
0.000 |
4.522 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.886 |
-2.633 |
0.000 |
y |
-2.633 |
-24.059 |
0.000 |
z |
0.000 |
0.000 |
-22.899 |
|
Traceless |
| x | y | z |
x |
-0.407 |
-2.633 |
0.000 |
y |
-2.633 |
-0.667 |
0.000 |
z |
0.000 |
0.000 |
1.073 |
|
Polar |
3z2-r2 | 2.147 |
x2-y2 | 0.174 |
xy | -2.633 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.180 |
0.352 |
0.000 |
y |
0.352 |
8.763 |
0.000 |
z |
0.000 |
0.000 |
3.140 |
<r2> (average value of r
2) Å
2
<r2> |
70.524 |
(<r2>)1/2 |
8.398 |