Vibrational Frequencies calculated at HF/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' |
3859 |
3467 |
25.69 |
76.75 |
0.68 |
0.81 |
| 2 |
A' |
3738 |
3359 |
2.10 |
139.09 |
0.19 |
0.31 |
| 3 |
A' |
3121 |
2804 |
151.01 |
129.70 |
0.39 |
0.57 |
| 4 |
A' |
1867 |
1677 |
36.72 |
12.40 |
0.53 |
0.69 |
| 5 |
A' |
1530 |
1375 |
15.13 |
7.26 |
0.34 |
0.51 |
| 6 |
A' |
1514 |
1360 |
49.74 |
8.54 |
0.52 |
0.68 |
| 7 |
A' |
1160 |
1043 |
20.45 |
4.37 |
0.69 |
0.81 |
| 8 |
A" |
1221 |
1097 |
9.88 |
1.27 |
0.75 |
0.86 |
| 9 |
A" |
807 |
725 |
253.37 |
0.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9408.5 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 8453.6 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 HF/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.081 |
|
|
|
| 2 |
N |
-0.775 |
|
|
|
| 3 |
H |
0.101 |
|
|
|
| 4 |
H |
0.368 |
|
|
|
| 5 |
H |
0.387 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.340 |
-3.009 |
0.000 |
3.294 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.732 |
-2.131 |
0.000 |
| y |
-2.131 |
-13.227 |
0.000 |
| z |
0.000 |
0.000 |
-13.450 |
|
| Traceless |
| | x | y | z |
| x |
1.606 |
-2.131 |
0.000 |
| y |
-2.131 |
-0.636 |
0.000 |
| z |
0.000 |
0.000 |
-0.970 |
|
| Polar |
| 3z2-r2 | -1.941 |
| x2-y2 | 1.495 |
| xy | -2.131 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.506 |
-0.328 |
0.000 |
| y |
-0.328 |
3.248 |
0.000 |
| z |
0.000 |
0.000 |
1.403 |
<r2> (average value of r
2) Å
2
| <r2> |
19.533 |
| (<r2>)1/2 |
4.420 |