Vibrational Frequencies calculated at CCSD/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
|
A' |
3261 |
3080 |
1.16 |
|
|
|
|
A' |
628 |
593 |
10.96 |
|
|
|
|
A' |
480 |
454 |
19.15 |
|
|
|
|
A' |
190 |
180 |
0.06 |
|
|
|
|
A" |
1217 |
1150 |
58.87 |
|
|
|
|
A" |
766 |
723 |
100.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3271.8 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3089.6 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.