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 |
A1 |
3399 |
3088 |
8.69 |
|
|
|
| 2 |
A1 |
3328 |
3024 |
11.82 |
|
|
|
| 3 |
A1 |
3303 |
3001 |
4.51 |
|
|
|
| 4 |
A1 |
1874 |
1702 |
4.52 |
|
|
|
| 5 |
A1 |
1563 |
1420 |
0.71 |
|
|
|
| 6 |
A1 |
1471 |
1336 |
2.94 |
|
|
|
| 7 |
A1 |
1320 |
1199 |
12.89 |
|
|
|
| 8 |
A1 |
941 |
855 |
4.92 |
|
|
|
| 9 |
A1 |
558 |
507 |
0.46 |
|
|
|
| 10 |
A1 |
249 |
226 |
0.00 |
|
|
|
| 11 |
A2 |
1083 |
984 |
0.00 |
|
|
|
| 12 |
A2 |
1001 |
909 |
0.00 |
|
|
|
| 13 |
A2 |
781 |
709 |
0.00 |
|
|
|
| 14 |
A2 |
86 |
78 |
0.00 |
|
|
|
| 15 |
B1 |
1093 |
993 |
33.87 |
|
|
|
| 16 |
B1 |
1003 |
912 |
153.86 |
|
|
|
| 17 |
B1 |
770 |
700 |
11.34 |
|
|
|
| 18 |
B1 |
66 |
60 |
1.43 |
|
|
|
| 19 |
B2 |
3398 |
3088 |
3.60 |
|
|
|
| 20 |
B2 |
3316 |
3013 |
0.84 |
|
|
|
| 21 |
B2 |
3299 |
2997 |
2.81 |
|
|
|
| 22 |
B2 |
1820 |
1654 |
589.22 |
|
|
|
| 23 |
B2 |
1548 |
1406 |
100.64 |
|
|
|
| 24 |
B2 |
1444 |
1312 |
28.47 |
|
|
|
| 25 |
B2 |
1318 |
1198 |
597.45 |
|
|
|
| 26 |
B2 |
1126 |
1023 |
11.01 |
|
|
|
| 27 |
B2 |
529 |
481 |
8.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20842.4 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 18937.4 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/6-311+G(3df,2p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.739 |
|
|
|
| 2 |
C |
0.291 |
|
|
|
| 3 |
C |
0.291 |
|
|
|
| 4 |
C |
-0.324 |
|
|
|
| 5 |
C |
-0.324 |
|
|
|
| 6 |
H |
0.129 |
|
|
|
| 7 |
H |
0.129 |
|
|
|
| 8 |
H |
0.139 |
|
|
|
| 9 |
H |
0.135 |
|
|
|
| 10 |
H |
0.139 |
|
|
|
| 11 |
H |
0.135 |
|
|
|
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 |
-1.351 |
1.351 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-34.779 |
0.000 |
0.000 |
| y |
0.000 |
-28.193 |
0.000 |
| z |
0.000 |
0.000 |
-27.761 |
|
| Traceless |
| | x | y | z |
| x |
-6.802 |
0.000 |
0.000 |
| y |
0.000 |
3.077 |
0.000 |
| z |
0.000 |
0.000 |
3.725 |
|
| Polar |
| 3z2-r2 | 7.450 |
| x2-y2 | -6.586 |
| 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 |
5.913 |
0.000 |
0.000 |
| y |
0.000 |
12.402 |
0.000 |
| z |
0.000 |
0.000 |
7.002 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |