Vibrational Frequencies calculated at CCD/daug-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' |
3511 |
3511 |
1.21 |
|
|
|
| 2 |
A' |
3093 |
3093 |
34.06 |
|
|
|
| 3 |
A' |
3011 |
3011 |
71.00 |
|
|
|
| 4 |
A' |
1665 |
1665 |
20.36 |
|
|
|
| 5 |
A' |
1495 |
1495 |
5.31 |
|
|
|
| 6 |
A' |
1452 |
1452 |
2.44 |
|
|
|
| 7 |
A' |
1180 |
1180 |
8.42 |
|
|
|
| 8 |
A' |
1075 |
1075 |
11.07 |
|
|
|
| 9 |
A' |
864 |
864 |
122.73 |
|
|
|
| 10 |
A" |
3597 |
3597 |
0.87 |
|
|
|
| 11 |
A" |
3129 |
3129 |
30.17 |
|
|
|
| 12 |
A" |
1513 |
1513 |
3.33 |
|
|
|
| 13 |
A" |
1354 |
1354 |
0.05 |
|
|
|
| 14 |
A" |
973 |
973 |
0.06 |
|
|
|
| 15 |
A" |
302 |
302 |
31.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14106.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14106.3 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.