Vibrational Frequencies calculated at CCSD=FULL/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 |
A1' |
2592 |
2457 |
0.00 |
|
|
|
| 2 |
A2" |
1160 |
1100 |
86.15 |
|
|
|
| 3 |
E' |
2728 |
2586 |
129.42 |
|
|
|
| 3 |
E' |
2728 |
2586 |
129.42 |
|
|
|
| 4 |
E' |
1225 |
1161 |
16.55 |
|
|
|
| 4 |
E' |
1225 |
1161 |
16.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5828.7 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 5526.2 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.