Vibrational Frequencies calculated at mPW1PW91/6-31G
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' |
3821 |
3617 |
40.10 |
|
|
|
2 |
A' |
3669 |
3474 |
36.63 |
|
|
|
3 |
A' |
3534 |
3345 |
2.83 |
|
|
|
4 |
A' |
3097 |
2932 |
69.00 |
|
|
|
5 |
A' |
1776 |
1681 |
298.68 |
|
|
|
6 |
A' |
1680 |
1590 |
35.64 |
|
|
|
7 |
A' |
1430 |
1354 |
48.51 |
|
|
|
8 |
A' |
1371 |
1297 |
35.45 |
|
|
|
9 |
A' |
1129 |
1069 |
106.96 |
|
|
|
10 |
A' |
1093 |
1035 |
45.96 |
|
|
|
11 |
A' |
551 |
521 |
23.66 |
|
|
|
12 |
A" |
1086 |
1028 |
0.99 |
|
|
|
13 |
A" |
826 |
782 |
43.37 |
|
|
|
14 |
A" |
626 |
593 |
328.74 |
|
|
|
15 |
A" |
397 |
375 |
164.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13043.2 cm
-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 12346.7 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 mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.205 |
|
|
|
2 |
N |
-0.758 |
|
|
|
3 |
N |
-0.565 |
|
|
|
4 |
H |
0.152 |
|
|
|
5 |
H |
0.341 |
|
|
|
6 |
H |
0.353 |
|
|
|
7 |
H |
0.272 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.513 |
1.363 |
0.000 |
2.858 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.688 |
3.417 |
0.000 |
y |
3.417 |
-15.427 |
0.000 |
z |
0.000 |
0.000 |
-20.536 |
|
Traceless |
| x | y | z |
x |
2.293 |
3.417 |
0.000 |
y |
3.417 |
2.685 |
0.000 |
z |
0.000 |
0.000 |
-4.979 |
|
Polar |
3z2-r2 | -9.957 |
x2-y2 | -0.261 |
xy | 3.417 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.426 |
0.286 |
0.000 |
y |
0.286 |
3.479 |
0.000 |
z |
0.000 |
0.000 |
1.323 |
<r2> (average value of r
2) Å
2
<r2> |
44.593 |
(<r2>)1/2 |
6.678 |