Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
| 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' |
2860 |
2599 |
87.34 |
169.25 |
0.37 |
0.54 |
| 2 |
A' |
2124 |
1930 |
186.97 |
17.79 |
0.31 |
0.47 |
| 3 |
A' |
1221 |
1109 |
46.50 |
5.72 |
0.71 |
0.83 |
Unscaled Zero Point Vibrational Energy (zpe) 3102.4 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 2818.9 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/6-311+G(3df,2p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.336 |
|
|
|
| 2 |
H |
0.159 |
|
|
|
| 3 |
O |
-0.495 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.936 |
1.844 |
0.000 |
2.068 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.401 |
-1.120 |
0.000 |
| y |
-1.120 |
-11.440 |
0.000 |
| z |
0.000 |
0.000 |
-10.859 |
|
| Traceless |
| | x | y | z |
| x |
-0.251 |
-1.120 |
0.000 |
| y |
-1.120 |
-0.311 |
0.000 |
| z |
0.000 |
0.000 |
0.562 |
|
| Polar |
| 3z2-r2 | 1.123 |
| x2-y2 | 0.040 |
| xy | -1.120 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.226 |
-0.106 |
0.000 |
| y |
-0.106 |
2.881 |
0.000 |
| z |
0.000 |
0.000 |
1.699 |
<r2> (average value of r
2) Å
2
| <r2> |
13.903 |
| (<r2>)1/2 |
3.729 |