Vibrational Frequencies calculated at CCD/cc-pVDZ
| 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' |
3319 |
3175 |
1.91 |
|
|
|
| 2 |
A' |
3191 |
3053 |
2.29 |
|
|
|
| 3 |
A' |
2975 |
2846 |
105.87 |
|
|
|
| 4 |
A' |
1745 |
1670 |
107.72 |
|
|
|
| 5 |
A' |
1479 |
1415 |
15.78 |
|
|
|
| 6 |
A' |
1428 |
1366 |
6.79 |
|
|
|
| 7 |
A' |
1138 |
1089 |
42.52 |
|
|
|
| 8 |
A' |
962 |
920 |
6.38 |
|
|
|
| 9 |
A' |
504 |
482 |
14.69 |
|
|
|
| 10 |
A" |
1044 |
999 |
2.39 |
|
|
|
| 11 |
A" |
703 |
672 |
34.58 |
|
|
|
| 12 |
A" |
420 |
402 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9453.3 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9044.0 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.