Vibrational Frequencies calculated at CCSD=FULL/daug-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 |
2973 |
2973 |
58.68 |
|
|
|
2 |
A1 |
1832 |
1832 |
88.32 |
|
|
|
3 |
A1 |
1553 |
1553 |
11.14 |
|
|
|
4 |
B1 |
1216 |
1216 |
6.23 |
|
|
|
5 |
B2 |
3018 |
3018 |
86.86 |
|
|
|
6 |
B2 |
1281 |
1281 |
12.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5936.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5936.6 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.