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 |
A' |
3151 |
2987 |
22.52 |
|
|
|
2 |
A' |
1549 |
1468 |
0.08 |
|
|
|
3 |
A' |
1415 |
1341 |
38.50 |
|
|
|
4 |
A' |
1144 |
1084 |
164.31 |
|
|
|
5 |
A' |
790 |
749 |
81.72 |
|
|
|
6 |
A' |
396 |
375 |
1.49 |
|
|
|
7 |
A" |
3206 |
3039 |
8.77 |
|
|
|
8 |
A" |
1298 |
1231 |
2.88 |
|
|
|
9 |
A" |
1032 |
978 |
0.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6989.4 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 6626.7 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.