Vibrational Frequencies calculated at HF/STO-3G
| 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' |
3877 |
3165 |
8.23 |
61.82 |
0.29 |
0.45 |
| 2 |
A' |
3748 |
3060 |
2.10 |
39.77 |
0.68 |
0.81 |
| 3 |
A' |
3590 |
2931 |
6.94 |
30.90 |
0.16 |
0.27 |
| 4 |
A' |
2004 |
1636 |
9.05 |
10.55 |
0.07 |
0.14 |
| 5 |
A' |
1708 |
1395 |
3.48 |
22.32 |
0.56 |
0.72 |
| 6 |
A' |
1600 |
1307 |
44.30 |
6.60 |
0.75 |
0.86 |
| 7 |
A' |
1205 |
984 |
22.71 |
2.56 |
0.65 |
0.79 |
| 8 |
A" |
1356 |
1107 |
23.06 |
0.43 |
0.75 |
0.86 |
| 9 |
A" |
1218 |
995 |
7.76 |
0.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10152.7 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 8289.7 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.009 |
|
|
|
| 2 |
N |
-0.276 |
|
|
|
| 3 |
H |
0.061 |
|
|
|
| 4 |
H |
0.073 |
|
|
|
| 5 |
H |
0.151 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.397 |
1.215 |
0.000 |
1.851 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-10.912 |
1.588 |
0.000 |
| y |
1.588 |
-12.288 |
0.000 |
| z |
0.000 |
0.000 |
-12.045 |
|
| Traceless |
| | x | y | z |
| x |
1.254 |
1.588 |
0.000 |
| y |
1.588 |
-0.810 |
0.000 |
| z |
0.000 |
0.000 |
-0.445 |
|
| Polar |
| 3z2-r2 | -0.889 |
| x2-y2 | 1.376 |
| xy | 1.588 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.343 |
0.406 |
0.000 |
| y |
0.406 |
2.248 |
0.000 |
| z |
0.000 |
0.000 |
0.414 |
<r2> (average value of r
2) Å
2
| <r2> |
19.113 |
| (<r2>)1/2 |
4.372 |