Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)
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 |
3758 |
3588 |
33.76 |
|
|
|
2 |
A |
3626 |
3462 |
25.64 |
|
|
|
3 |
A |
3571 |
3409 |
2.82 |
|
|
|
4 |
A |
3067 |
2928 |
56.59 |
|
|
|
5 |
A |
1774 |
1693 |
260.68 |
|
|
|
6 |
A |
1630 |
1556 |
33.61 |
|
|
|
7 |
A |
1421 |
1357 |
25.63 |
|
|
|
8 |
A |
1346 |
1285 |
26.90 |
|
|
|
9 |
A |
1121 |
1071 |
112.69 |
|
|
|
10 |
A |
1102 |
1052 |
7.19 |
|
|
|
11 |
A |
1061 |
1013 |
1.77 |
|
|
|
12 |
A |
817 |
780 |
32.09 |
|
|
|
13 |
A |
584 |
557 |
138.44 |
|
|
|
14 |
A |
541 |
517 |
46.65 |
|
|
|
15 |
A |
394 |
376 |
159.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12907.2 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 12322.5 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.098 |
|
|
|
2 |
N |
-0.522 |
|
|
|
3 |
N |
-0.489 |
|
|
|
4 |
H |
0.113 |
|
|
|
5 |
H |
0.276 |
|
|
|
6 |
H |
0.280 |
|
|
|
7 |
H |
0.242 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.835 |
1.667 |
0.740 |
2.587 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.891 |
-2.559 |
1.543 |
y |
-2.559 |
-16.880 |
-0.039 |
z |
1.543 |
-0.039 |
-19.930 |
|
Traceless |
| x | y | z |
x |
3.514 |
-2.559 |
1.543 |
y |
-2.559 |
0.530 |
-0.039 |
z |
1.543 |
-0.039 |
-4.044 |
|
Polar |
3z2-r2 | -8.088 |
x2-y2 | 1.989 |
xy | -2.559 |
xz | 1.543 |
yz | -0.039 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.491 |
0.164 |
0.032 |
y |
0.164 |
3.708 |
-0.004 |
z |
0.032 |
-0.004 |
2.133 |
<r2> (average value of r
2) Å
2
<r2> |
44.086 |
(<r2>)1/2 |
6.640 |