Vibrational Frequencies calculated at PBE1PBE/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 |
3694 |
3529 |
38.42 |
|
|
|
2 |
A |
3593 |
3433 |
1.63 |
|
|
|
3 |
A |
2387 |
2280 |
0.34 |
|
|
|
4 |
A |
1656 |
1582 |
8.55 |
|
|
|
5 |
A |
1185 |
1132 |
0.32 |
|
|
|
6 |
A |
849 |
811 |
0.96 |
|
|
|
7 |
A |
472 |
451 |
158.67 |
|
|
|
8 |
A |
444 |
424 |
1.70 |
|
|
|
9 |
A |
416 |
397 |
47.32 |
|
|
|
10 |
A |
189 |
181 |
29.11 |
|
|
|
11 |
B |
3693 |
3528 |
37.16 |
|
|
|
12 |
B |
3597 |
3436 |
15.33 |
|
|
|
13 |
B |
1660 |
1586 |
45.74 |
|
|
|
14 |
B |
1415 |
1351 |
143.29 |
|
|
|
15 |
B |
1185 |
1132 |
0.37 |
|
|
|
16 |
B |
518 |
495 |
304.07 |
|
|
|
17 |
B |
419 |
401 |
33.12 |
|
|
|
18 |
B |
190 |
181 |
30.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13780.6 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 13164.6 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 PBE1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.144 |
|
|
|
2 |
C |
0.144 |
|
|
|
3 |
N |
-0.772 |
|
|
|
4 |
N |
-0.772 |
|
|
|
5 |
H |
0.313 |
|
|
|
6 |
H |
0.315 |
|
|
|
7 |
H |
0.313 |
|
|
|
8 |
H |
0.315 |
|
|
|
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 |
1.335 |
1.335 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.151 |
3.811 |
0.000 |
y |
3.811 |
-13.242 |
0.000 |
z |
0.000 |
0.000 |
-24.238 |
|
Traceless |
| x | y | z |
x |
-5.411 |
3.811 |
0.000 |
y |
3.811 |
10.952 |
0.000 |
z |
0.000 |
0.000 |
-5.542 |
|
Polar |
3z2-r2 | -11.084 |
x2-y2 | -10.909 |
xy | 3.811 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.765 |
0.111 |
0.000 |
y |
0.111 |
9.820 |
0.000 |
z |
0.000 |
0.000 |
3.758 |
<r2> (average value of r
2) Å
2
<r2> |
97.330 |
(<r2>)1/2 |
9.866 |