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 |
A1 |
3197 |
2873 |
0.00 |
134.13 |
0.00 |
0.00 |
| 2 |
E |
1703 |
1530 |
0.00 |
32.67 |
0.75 |
0.86 |
| 2 |
E |
1703 |
1530 |
0.00 |
32.67 |
0.75 |
0.86 |
| 3 |
T2 |
3302 |
2967 |
39.82 |
65.06 |
0.75 |
0.86 |
| 3 |
T2 |
3302 |
2967 |
39.82 |
65.06 |
0.75 |
0.86 |
| 3 |
T2 |
3302 |
2967 |
39.82 |
65.06 |
0.75 |
0.86 |
| 4 |
T2 |
1488 |
1337 |
10.28 |
2.64 |
0.75 |
0.86 |
| 4 |
T2 |
1488 |
1337 |
10.28 |
2.64 |
0.75 |
0.86 |
| 4 |
T2 |
1488 |
1337 |
10.28 |
2.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10485.7 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 9421.4 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 |
-0.660 |
|
|
|
| 2 |
H |
0.165 |
|
|
|
| 3 |
H |
0.165 |
|
|
|
| 4 |
H |
0.165 |
|
|
|
| 5 |
H |
0.165 |
|
|
|
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 |
0.000 |
0.000 |
| CHELPG |
0.000 |
0.000 |
0.000 |
0.000 |
| AIM |
0.000 |
0.000 |
0.000 |
0.000 |
| ESP |
0.003 |
0.000 |
0.000 |
0.003 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-8.371 |
0.000 |
0.000 |
| y |
0.000 |
-8.371 |
0.000 |
| z |
0.000 |
0.000 |
-8.371 |
|
| Traceless |
| | x | y | z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
|
| Polar |
| 3z2-r2 | 0.000 |
| 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 |
1.800 |
0.000 |
0.000 |
| y |
0.000 |
1.800 |
0.000 |
| z |
0.000 |
0.000 |
1.800 |
<r2> (average value of r
2) Å
2
| <r2> |
9.926 |
| (<r2>)1/2 |
3.151 |