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' |
3869 |
3492 |
27.24 |
75.76 |
0.70 |
0.82 |
| 2 |
A' |
3743 |
3378 |
2.81 |
137.17 |
0.17 |
0.29 |
| 3 |
A' |
3090 |
2789 |
148.11 |
130.32 |
0.39 |
0.56 |
| 4 |
A' |
1845 |
1665 |
40.27 |
11.62 |
0.53 |
0.69 |
| 5 |
A' |
1521 |
1373 |
14.73 |
6.75 |
0.21 |
0.35 |
| 6 |
A' |
1506 |
1360 |
47.92 |
9.16 |
0.62 |
0.77 |
| 7 |
A' |
1155 |
1043 |
20.25 |
4.21 |
0.68 |
0.81 |
| 8 |
A" |
1215 |
1096 |
10.35 |
1.28 |
0.75 |
0.86 |
| 9 |
A" |
813 |
734 |
241.66 |
0.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9378.3 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 8464.8 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 |
-0.038 |
|
|
|
| 2 |
N |
-0.626 |
|
|
|
| 3 |
H |
0.057 |
|
|
|
| 4 |
H |
0.294 |
|
|
|
| 5 |
H |
0.314 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.328 |
-2.993 |
0.000 |
3.275 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.715 |
-2.123 |
0.000 |
| y |
-2.123 |
-13.215 |
0.000 |
| z |
0.000 |
0.000 |
-13.404 |
|
| Traceless |
| | x | y | z |
| x |
1.594 |
-2.123 |
0.000 |
| y |
-2.123 |
-0.655 |
0.000 |
| z |
0.000 |
0.000 |
-0.939 |
|
| Polar |
| 3z2-r2 | -1.878 |
| x2-y2 | 1.500 |
| xy | -2.123 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.546 |
-0.331 |
0.000 |
| y |
-0.331 |
3.281 |
0.000 |
| z |
0.000 |
0.000 |
1.439 |
<r2> (average value of r
2) Å
2
| <r2> |
19.510 |
| (<r2>)1/2 |
4.417 |