Vibrational Frequencies calculated at HF/6-31+G**
| 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 |
3409 |
3082 |
23.97 |
|
|
|
| 2 |
A |
3300 |
2983 |
35.77 |
|
|
|
| 3 |
A |
3263 |
2951 |
35.79 |
|
|
|
| 4 |
A |
3234 |
2924 |
65.08 |
|
|
|
| 5 |
A |
3172 |
2868 |
62.64 |
|
|
|
| 6 |
A |
1631 |
1475 |
4.40 |
|
|
|
| 7 |
A |
1630 |
1474 |
11.74 |
|
|
|
| 8 |
A |
1622 |
1467 |
4.80 |
|
|
|
| 9 |
A |
1586 |
1434 |
11.47 |
|
|
|
| 10 |
A |
1391 |
1258 |
204.85 |
|
|
|
| 11 |
A |
1366 |
1235 |
71.56 |
|
|
|
| 12 |
A |
1282 |
1159 |
5.01 |
|
|
|
| 13 |
A |
1227 |
1109 |
16.35 |
|
|
|
| 14 |
A |
1054 |
953 |
38.00 |
|
|
|
| 15 |
A |
801 |
724 |
25.47 |
|
|
|
| 16 |
A |
451 |
408 |
4.42 |
|
|
|
| 17 |
A |
283 |
256 |
12.99 |
|
|
|
| 18 |
A |
185 |
167 |
2.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15442.5 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 13963.1 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.409 |
|
|
|
| 2 |
C |
-0.116 |
|
|
|
| 3 |
C |
-0.082 |
|
|
|
| 4 |
H |
0.136 |
|
|
|
| 5 |
H |
0.123 |
|
|
|
| 6 |
H |
0.111 |
|
|
|
| 7 |
H |
0.131 |
|
|
|
| 8 |
H |
0.105 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.632 |
1.308 |
-0.259 |
1.475 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.460 |
-0.103 |
-0.517 |
| y |
-0.103 |
-20.167 |
-0.529 |
| z |
-0.517 |
-0.529 |
-20.580 |
|
| Traceless |
| | x | y | z |
| x |
3.913 |
-0.103 |
-0.517 |
| y |
-0.103 |
-1.646 |
-0.529 |
| z |
-0.517 |
-0.529 |
-2.267 |
|
| Polar |
| 3z2-r2 | -4.534 |
| x2-y2 | 3.707 |
| xy | -0.103 |
| xz | -0.517 |
| yz | -0.529 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.584 |
0.083 |
0.025 |
| y |
0.083 |
3.655 |
-0.051 |
| z |
0.025 |
-0.051 |
3.478 |
<r2> (average value of r
2) Å
2
| <r2> |
48.358 |
| (<r2>)1/2 |
6.954 |