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 |
A1 |
3212 |
2918 |
40.44 |
|
|
|
| 2 |
A1 |
3078 |
2796 |
3.31 |
|
|
|
| 3 |
A1 |
1523 |
1384 |
31.40 |
|
|
|
| 4 |
A1 |
1422 |
1292 |
244.07 |
|
|
|
| 5 |
A1 |
1024 |
930 |
55.60 |
|
|
|
| 6 |
A2 |
311 |
283 |
0.00 |
|
|
|
| 7 |
E |
3304 |
3002 |
0.71 |
|
|
|
| 7 |
E |
3304 |
3002 |
0.71 |
|
|
|
| 8 |
E |
2487 |
2259 |
11662.15 |
|
|
|
| 8 |
E |
2487 |
2259 |
11662.15 |
|
|
|
| 9 |
E |
1610 |
1463 |
0.29 |
|
|
|
| 9 |
E |
1610 |
1463 |
0.29 |
|
|
|
| 10 |
E |
1553 |
1411 |
123.41 |
|
|
|
| 10 |
E |
1553 |
1411 |
123.41 |
|
|
|
| 11 |
E |
1333 |
1211 |
97.93 |
|
|
|
| 11 |
E |
1333 |
1211 |
97.93 |
|
|
|
| 12 |
E |
934 |
848 |
349.86 |
|
|
|
| 12 |
E |
934 |
848 |
349.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16504.9 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 14994.7 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 |
-0.047 |
|
|
|
| 2 |
N |
-0.069 |
|
|
|
| 3 |
H |
0.099 |
|
|
|
| 4 |
H |
0.099 |
|
|
|
| 5 |
H |
0.099 |
|
|
|
| 6 |
H |
-0.061 |
|
|
|
| 7 |
H |
-0.061 |
|
|
|
| 8 |
H |
-0.061 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
-2.073 |
2.073 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-18.431 |
0.000 |
0.000 |
| y |
0.000 |
-18.431 |
0.000 |
| z |
0.000 |
0.000 |
-18.836 |
|
| Traceless |
| | x | y | z |
| x |
0.202 |
0.000 |
0.000 |
| y |
0.000 |
0.202 |
0.000 |
| z |
0.000 |
0.000 |
-0.405 |
|
| Polar |
| 3z2-r2 | -0.810 |
| x2-y2 | 0.000 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
20.435 |
0.000 |
0.000 |
| y |
0.000 |
20.435 |
0.000 |
| z |
0.000 |
0.000 |
7.546 |
<r2> (average value of r
2) Å
2
| <r2> |
32.012 |
| (<r2>)1/2 |
5.658 |