Vibrational Frequencies calculated at CID/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' |
3407 |
3148 |
0.53 |
|
|
|
| 2 |
A' |
3298 |
3047 |
5.43 |
|
|
|
| 3 |
A' |
1815 |
1677 |
161.60 |
|
|
|
| 4 |
A' |
1474 |
1362 |
3.44 |
|
|
|
| 5 |
A' |
1286 |
1188 |
187.62 |
|
|
|
| 6 |
A' |
1017 |
939 |
37.59 |
|
|
|
| 7 |
A' |
749 |
692 |
40.27 |
|
|
|
| 8 |
A' |
458 |
423 |
2.02 |
|
|
|
| 9 |
A' |
392 |
362 |
0.01 |
|
|
|
| 10 |
A" |
946 |
874 |
57.29 |
|
|
|
| 11 |
A" |
773 |
714 |
0.09 |
|
|
|
| 12 |
A" |
569 |
525 |
1.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8090.5 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 7475.6 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.