Vibrational Frequencies calculated at PBEPBE/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' |
3290 |
3245 |
0.93 |
|
|
|
2 |
A' |
3167 |
3124 |
54.22 |
|
|
|
3 |
A' |
1760 |
1736 |
3.76 |
|
|
|
4 |
A' |
1349 |
1330 |
9.40 |
|
|
|
5 |
A' |
1048 |
1034 |
1.02 |
|
|
|
6 |
A' |
868 |
856 |
18.15 |
|
|
|
7 |
A' |
530 |
523 |
64.18 |
|
|
|
8 |
A" |
3231 |
3187 |
7.47 |
|
|
|
9 |
A" |
1135 |
1120 |
35.64 |
|
|
|
10 |
A" |
922 |
909 |
15.09 |
|
|
|
11 |
A" |
693 |
683 |
4.50 |
|
|
|
12 |
A" |
503 |
496 |
3.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9247.8 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 9121.1 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.477 |
|
|
|
2 |
C |
-0.010 |
|
|
|
3 |
C |
-0.010 |
|
|
|
4 |
H |
0.234 |
|
|
|
5 |
H |
0.131 |
|
|
|
6 |
H |
0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.189 |
-1.640 |
0.000 |
2.026 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.166 |
2.164 |
0.000 |
y |
2.164 |
-19.086 |
0.000 |
z |
0.000 |
0.000 |
-14.147 |
|
Traceless |
| x | y | z |
x |
-1.550 |
2.164 |
0.000 |
y |
2.164 |
-2.929 |
0.000 |
z |
0.000 |
0.000 |
4.479 |
|
Polar |
3z2-r2 | 8.957 |
x2-y2 | 0.919 |
xy | 2.164 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.351 |
0.440 |
0.000 |
y |
0.440 |
3.726 |
0.000 |
z |
0.000 |
0.000 |
4.606 |
<r2> (average value of r
2) Å
2
<r2> |
33.694 |
(<r2>)1/2 |
5.805 |