Vibrational Frequencies calculated at mPW1PW91/6-311+G(3df,2p)
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 |
3613 |
3613 |
3.13 |
|
|
|
2 |
A |
3519 |
3519 |
1.61 |
|
|
|
3 |
A |
1696 |
1696 |
10.51 |
|
|
|
4 |
A |
1337 |
1337 |
3.15 |
|
|
|
5 |
A |
1149 |
1149 |
9.03 |
|
|
|
6 |
A |
813 |
813 |
72.76 |
|
|
|
7 |
A |
457 |
457 |
36.28 |
|
|
|
8 |
B |
3619 |
3619 |
5.11 |
|
|
|
9 |
B |
3511 |
3511 |
9.68 |
|
|
|
10 |
B |
1685 |
1685 |
14.53 |
|
|
|
11 |
B |
1305 |
1305 |
4.49 |
|
|
|
12 |
B |
972 |
972 |
138.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11838.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11838.2 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 mPW1PW91/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.309 |
|
|
|
2 |
N |
-0.309 |
|
|
|
3 |
H |
0.144 |
|
|
|
4 |
H |
0.144 |
|
|
|
5 |
H |
0.165 |
|
|
|
6 |
H |
0.165 |
|
|
|
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 |
1.918 |
1.918 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.616 |
2.578 |
0.000 |
y |
2.578 |
-13.034 |
0.000 |
z |
0.000 |
0.000 |
-13.221 |
|
Traceless |
| x | y | z |
x |
0.512 |
2.578 |
0.000 |
y |
2.578 |
-0.116 |
0.000 |
z |
0.000 |
0.000 |
-0.396 |
|
Polar |
3z2-r2 | -0.792 |
x2-y2 | 0.419 |
xy | 2.578 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.996 |
0.084 |
0.000 |
y |
0.084 |
3.543 |
0.000 |
z |
0.000 |
0.000 |
3.016 |
<r2> (average value of r
2) Å
2
<r2> |
23.125 |
(<r2>)1/2 |
4.809 |