Vibrational Frequencies calculated at mPW1PW91/6-311G**
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 |
3372 |
3226 |
1.73 |
|
|
|
2 |
A1 |
1638 |
1567 |
39.05 |
|
|
|
3 |
A1 |
1460 |
1397 |
10.80 |
|
|
|
4 |
B1 |
745 |
713 |
180.16 |
|
|
|
5 |
B2 |
3424 |
3275 |
2.00 |
|
|
|
6 |
B2 |
1033 |
988 |
0.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5835.6 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5583.0 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 mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.136 |
|
|
|
2 |
N |
-0.321 |
|
|
|
3 |
H |
0.229 |
|
|
|
4 |
H |
0.229 |
|
|
|
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 |
3.736 |
3.736 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.883 |
0.000 |
0.000 |
y |
0.000 |
-10.984 |
0.000 |
z |
0.000 |
0.000 |
-13.802 |
|
Traceless |
| x | y | z |
x |
-0.490 |
0.000 |
0.000 |
y |
0.000 |
2.358 |
0.000 |
z |
0.000 |
0.000 |
-1.869 |
|
Polar |
3z2-r2 | -3.737 |
x2-y2 | -1.899 |
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 |
1.750 |
0.000 |
0.000 |
y |
0.000 |
2.490 |
0.000 |
z |
0.000 |
0.000 |
3.619 |
<r2> (average value of r
2) Å
2
<r2> |
16.991 |
(<r2>)1/2 |
4.122 |