Vibrational Frequencies calculated at HF/SDD
| 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 |
3462 |
3117 |
29.62 |
|
|
|
| 2 |
A |
3355 |
3021 |
42.01 |
|
|
|
| 3 |
A |
3295 |
2967 |
46.79 |
|
|
|
| 4 |
A |
3286 |
2959 |
83.06 |
|
|
|
| 5 |
A |
3206 |
2887 |
68.78 |
|
|
|
| 6 |
A |
1652 |
1488 |
11.76 |
|
|
|
| 7 |
A |
1646 |
1483 |
9.98 |
|
|
|
| 8 |
A |
1621 |
1459 |
1.32 |
|
|
|
| 9 |
A |
1574 |
1418 |
7.99 |
|
|
|
| 10 |
A |
1351 |
1216 |
111.37 |
|
|
|
| 11 |
A |
1328 |
1196 |
123.29 |
|
|
|
| 12 |
A |
1265 |
1139 |
3.14 |
|
|
|
| 13 |
A |
1195 |
1076 |
25.17 |
|
|
|
| 14 |
A |
987 |
889 |
35.06 |
|
|
|
| 15 |
A |
687 |
618 |
40.02 |
|
|
|
| 16 |
A |
420 |
378 |
7.43 |
|
|
|
| 17 |
A |
255 |
230 |
15.91 |
|
|
|
| 18 |
A |
164 |
148 |
3.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15374.9 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 13843.5 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/SDD
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.468 |
|
|
|
| 2 |
C |
-0.299 |
|
|
|
| 3 |
C |
-0.139 |
|
|
|
| 4 |
H |
0.207 |
|
|
|
| 5 |
H |
0.189 |
|
|
|
| 6 |
H |
0.175 |
|
|
|
| 7 |
H |
0.181 |
|
|
|
| 8 |
H |
0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.687 |
1.794 |
-0.169 |
1.928 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-15.697 |
-0.061 |
-0.430 |
| y |
-0.061 |
-20.261 |
-0.559 |
| z |
-0.430 |
-0.559 |
-20.451 |
|
| Traceless |
| | x | y | z |
| x |
4.659 |
-0.061 |
-0.430 |
| y |
-0.061 |
-2.187 |
-0.559 |
| z |
-0.430 |
-0.559 |
-2.471 |
|
| Polar |
| 3z2-r2 | -4.943 |
| x2-y2 | 4.564 |
| xy | -0.061 |
| xz | -0.430 |
| yz | -0.559 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.080 |
0.105 |
0.053 |
| y |
0.105 |
3.090 |
-0.093 |
| z |
0.053 |
-0.093 |
2.497 |
<r2> (average value of r
2) Å
2
| <r2> |
49.962 |
| (<r2>)1/2 |
7.068 |