Vibrational Frequencies calculated at PBE1PBE/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' |
3281 |
3151 |
1.04 |
|
|
|
2 |
A' |
3173 |
3048 |
5.75 |
|
|
|
3 |
A' |
1646 |
1581 |
3.59 |
|
|
|
4 |
A' |
1527 |
1466 |
0.69 |
|
|
|
5 |
A' |
1223 |
1174 |
16.36 |
|
|
|
6 |
A' |
1042 |
1001 |
14.52 |
|
|
|
7 |
A' |
982 |
943 |
63.94 |
|
|
|
8 |
A' |
664 |
638 |
4.88 |
|
|
|
9 |
A" |
3280 |
3150 |
12.83 |
|
|
|
10 |
A" |
1115 |
1070 |
1.35 |
|
|
|
11 |
A" |
976 |
937 |
0.02 |
|
|
|
12 |
A" |
822 |
790 |
29.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9864.5 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 9473.9 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 PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.360 |
|
|
|
2 |
C |
0.032 |
|
|
|
3 |
C |
-0.405 |
|
|
|
4 |
H |
0.244 |
|
|
|
5 |
H |
0.244 |
|
|
|
6 |
H |
0.244 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.869 |
1.264 |
0.000 |
2.256 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.550 |
-1.620 |
0.000 |
y |
-1.620 |
-15.637 |
0.000 |
z |
0.000 |
0.000 |
-17.443 |
|
Traceless |
| x | y | z |
x |
-4.010 |
-1.620 |
0.000 |
y |
-1.620 |
3.360 |
0.000 |
z |
0.000 |
0.000 |
0.650 |
|
Polar |
3z2-r2 | 1.300 |
x2-y2 | -4.913 |
xy | -1.620 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.411 |
-0.616 |
0.000 |
y |
-0.616 |
3.981 |
0.000 |
z |
0.000 |
0.000 |
2.247 |
<r2> (average value of r
2) Å
2
<r2> |
34.020 |
(<r2>)1/2 |
5.833 |