Vibrational Frequencies calculated at PBEPBE/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' |
3601 |
3433 |
27.49 |
|
|
|
2 |
A' |
3456 |
3295 |
20.51 |
|
|
|
3 |
A' |
3278 |
3126 |
3.12 |
|
|
|
4 |
A' |
2921 |
2785 |
86.38 |
|
|
|
5 |
A' |
1683 |
1605 |
204.14 |
|
|
|
6 |
A' |
1603 |
1529 |
22.48 |
|
|
|
7 |
A' |
1346 |
1284 |
38.23 |
|
|
|
8 |
A' |
1304 |
1243 |
29.75 |
|
|
|
9 |
A' |
1084 |
1033 |
121.77 |
|
|
|
10 |
A' |
1038 |
989 |
40.60 |
|
|
|
11 |
A' |
524 |
500 |
20.17 |
|
|
|
12 |
A" |
1031 |
983 |
0.11 |
|
|
|
13 |
A" |
787 |
750 |
32.52 |
|
|
|
14 |
A" |
584 |
557 |
195.97 |
|
|
|
15 |
A" |
252 |
241 |
197.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12245.7 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 11676.2 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 PBEPBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.243 |
|
|
|
2 |
N |
-0.706 |
|
|
|
3 |
N |
-0.580 |
|
|
|
4 |
H |
0.173 |
|
|
|
5 |
H |
0.309 |
|
|
|
6 |
H |
0.316 |
|
|
|
7 |
H |
0.245 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.399 |
0.966 |
0.000 |
2.586 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.366 |
3.173 |
0.000 |
y |
3.173 |
-15.376 |
0.000 |
z |
0.000 |
0.000 |
-20.220 |
|
Traceless |
| x | y | z |
x |
2.432 |
3.173 |
0.000 |
y |
3.173 |
2.417 |
0.000 |
z |
0.000 |
0.000 |
-4.849 |
|
Polar |
3z2-r2 | -9.698 |
x2-y2 | 0.010 |
xy | 3.173 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.229 |
0.397 |
0.000 |
y |
0.397 |
3.467 |
0.000 |
z |
0.000 |
0.000 |
1.050 |
<r2> (average value of r
2) Å
2
<r2> |
45.024 |
(<r2>)1/2 |
6.710 |