Vibrational Frequencies calculated at HF/6-311G**
| 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' |
3845 |
3494 |
30.45 |
67.66 |
0.70 |
0.82 |
| 2 |
A' |
3722 |
3381 |
3.27 |
129.33 |
0.19 |
0.32 |
| 3 |
A' |
3086 |
2803 |
128.88 |
150.80 |
0.42 |
0.59 |
| 4 |
A' |
1840 |
1672 |
42.14 |
8.82 |
0.54 |
0.70 |
| 5 |
A' |
1517 |
1378 |
12.22 |
4.75 |
0.17 |
0.29 |
| 6 |
A' |
1502 |
1365 |
47.23 |
7.81 |
0.44 |
0.61 |
| 7 |
A' |
1156 |
1050 |
20.45 |
3.02 |
0.66 |
0.79 |
| 8 |
A" |
1217 |
1106 |
11.81 |
1.11 |
0.75 |
0.86 |
| 9 |
A" |
813 |
738 |
211.75 |
0.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9348.4 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 8493.0 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/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.101 |
|
|
|
| 2 |
N |
-0.389 |
|
|
|
| 3 |
H |
0.049 |
|
|
|
| 4 |
H |
0.209 |
|
|
|
| 5 |
H |
0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.431 |
-3.019 |
0.000 |
3.341 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.855 |
-2.277 |
0.000 |
| y |
-2.277 |
-13.435 |
0.000 |
| z |
0.000 |
0.000 |
-13.566 |
|
| Traceless |
| | x | y | z |
| x |
1.645 |
-2.277 |
0.000 |
| y |
-2.277 |
-0.725 |
0.000 |
| z |
0.000 |
0.000 |
-0.921 |
|
| Polar |
| 3z2-r2 | -1.841 |
| x2-y2 | 1.580 |
| xy | -2.277 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.706 |
-0.238 |
0.000 |
| y |
-0.238 |
3.482 |
0.000 |
| z |
0.000 |
0.000 |
1.768 |
<r2> (average value of r
2) Å
2
| <r2> |
19.588 |
| (<r2>)1/2 |
4.426 |