Vibrational Frequencies calculated at CCD/aug-cc-pVTZ
| 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' |
3909 |
3741 |
35.67 |
|
|
|
| 2 |
A' |
3154 |
3018 |
22.77 |
|
|
|
| 3 |
A' |
3038 |
2908 |
52.06 |
|
|
|
| 4 |
A' |
1539 |
1473 |
4.95 |
|
|
|
| 5 |
A' |
1506 |
1441 |
3.67 |
|
|
|
| 6 |
A' |
1396 |
1336 |
27.14 |
|
|
|
| 7 |
A' |
1106 |
1059 |
19.55 |
|
|
|
| 8 |
A' |
1079 |
1033 |
96.44 |
|
|
|
| 9 |
A" |
3098 |
2965 |
45.06 |
|
|
|
| 10 |
A" |
1529 |
1463 |
2.89 |
|
|
|
| 11 |
A" |
1194 |
1143 |
0.90 |
|
|
|
| 12 |
A" |
292 |
279 |
105.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11420.5 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 10929.4 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.