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 |
A1 |
3394 |
3242 |
0.09 |
|
|
|
2 |
A1 |
1641 |
1567 |
43.32 |
|
|
|
3 |
A1 |
1460 |
1395 |
21.83 |
|
|
|
4 |
B1 |
752 |
719 |
200.91 |
|
|
|
5 |
B2 |
3458 |
3304 |
12.40 |
|
|
|
6 |
B2 |
1029 |
983 |
1.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5867.6 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 5605.3 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 |
-0.188 |
|
|
|
2 |
N |
-0.447 |
|
|
|
3 |
H |
0.318 |
|
|
|
4 |
H |
0.318 |
|
|
|
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 |
3.876 |
3.876 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.443 |
0.000 |
0.000 |
y |
0.000 |
-11.373 |
0.000 |
z |
0.000 |
0.000 |
-14.127 |
|
Traceless |
| x | y | z |
x |
-0.693 |
0.000 |
0.000 |
y |
0.000 |
2.412 |
0.000 |
z |
0.000 |
0.000 |
-1.719 |
|
Polar |
3z2-r2 | -3.438 |
x2-y2 | -2.069 |
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 |
2.242 |
0.000 |
0.000 |
y |
0.000 |
2.966 |
0.000 |
z |
0.000 |
0.000 |
4.095 |
<r2> (average value of r
2) Å
2
<r2> |
17.323 |
(<r2>)1/2 |
4.162 |