Vibrational Frequencies calculated at B3LYPultrafine/6-31+G**
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 |
3639 |
3503 |
32.11 |
|
|
|
2 |
A |
3545 |
3413 |
1.11 |
|
|
|
3 |
A |
2354 |
2267 |
0.34 |
|
|
|
4 |
A |
1654 |
1592 |
8.42 |
|
|
|
5 |
A |
1180 |
1136 |
0.27 |
|
|
|
6 |
A |
832 |
801 |
1.27 |
|
|
|
7 |
A |
468 |
451 |
174.25 |
|
|
|
8 |
A |
434 |
418 |
2.09 |
|
|
|
9 |
A |
403 |
388 |
28.73 |
|
|
|
10 |
A |
172 |
165 |
27.58 |
|
|
|
11 |
B |
3638 |
3503 |
30.94 |
|
|
|
12 |
B |
3549 |
3416 |
9.54 |
|
|
|
13 |
B |
1657 |
1595 |
35.34 |
|
|
|
14 |
B |
1382 |
1331 |
144.42 |
|
|
|
15 |
B |
1180 |
1136 |
0.29 |
|
|
|
16 |
B |
517 |
497 |
308.34 |
|
|
|
17 |
B |
403 |
388 |
24.78 |
|
|
|
18 |
B |
173 |
166 |
28.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13589.1 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 13082.2 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.173 |
|
|
|
2 |
C |
0.173 |
|
|
|
3 |
N |
-0.777 |
|
|
|
4 |
N |
-0.777 |
|
|
|
5 |
H |
0.301 |
|
|
|
6 |
H |
0.303 |
|
|
|
7 |
H |
0.301 |
|
|
|
8 |
H |
0.303 |
|
|
|
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 |
1.329 |
1.329 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.344 |
3.790 |
0.000 |
y |
3.790 |
-13.743 |
0.000 |
z |
0.000 |
0.000 |
-24.422 |
|
Traceless |
| x | y | z |
x |
-5.262 |
3.790 |
0.000 |
y |
3.790 |
10.640 |
0.000 |
z |
0.000 |
0.000 |
-5.378 |
|
Polar |
3z2-r2 | -10.757 |
x2-y2 | -10.601 |
xy | 3.790 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.877 |
0.117 |
0.000 |
y |
0.117 |
9.984 |
0.000 |
z |
0.000 |
0.000 |
3.869 |
<r2> (average value of r
2) Å
2
<r2> |
98.075 |
(<r2>)1/2 |
9.903 |