Vibrational Frequencies calculated at mPW1PW91/3-21G*
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' |
3235 |
3072 |
9.86 |
85.47 |
0.55 |
0.71 |
2 |
A' |
3108 |
2952 |
12.83 |
85.11 |
0.15 |
0.26 |
3 |
A' |
2303 |
2187 |
20.11 |
131.94 |
0.32 |
0.49 |
4 |
A' |
1701 |
1616 |
29.57 |
30.43 |
0.27 |
0.42 |
5 |
A' |
1552 |
1473 |
10.53 |
30.00 |
0.45 |
0.62 |
6 |
A' |
1236 |
1174 |
4.55 |
5.14 |
0.74 |
0.85 |
7 |
A' |
933 |
886 |
4.37 |
1.80 |
0.05 |
0.10 |
8 |
A' |
619 |
587 |
3.97 |
3.05 |
0.46 |
0.63 |
9 |
A' |
261 |
247 |
7.63 |
9.10 |
0.53 |
0.69 |
10 |
A" |
1120 |
1064 |
33.28 |
0.12 |
0.75 |
0.86 |
11 |
A" |
804 |
764 |
1.23 |
10.01 |
0.75 |
0.86 |
12 |
A" |
412 |
391 |
6.60 |
1.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8642.4 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 8206.8 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.131 |
|
|
|
2 |
N |
-0.525 |
|
|
|
3 |
C |
0.589 |
|
|
|
4 |
N |
-0.434 |
|
|
|
5 |
H |
0.261 |
|
|
|
6 |
H |
0.240 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.774 |
-4.191 |
0.000 |
4.262 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.548 |
-2.524 |
0.000 |
y |
-2.524 |
-23.370 |
0.000 |
z |
0.000 |
0.000 |
-22.625 |
|
Traceless |
| x | y | z |
x |
-0.551 |
-2.524 |
0.000 |
y |
-2.524 |
-0.284 |
0.000 |
z |
0.000 |
0.000 |
0.834 |
|
Polar |
3z2-r2 | 1.669 |
x2-y2 | -0.178 |
xy | -2.524 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.921 |
0.261 |
0.000 |
y |
0.261 |
7.779 |
0.000 |
z |
0.000 |
0.000 |
1.616 |
<r2> (average value of r
2) Å
2
<r2> |
71.844 |
(<r2>)1/2 |
8.476 |