Vibrational Frequencies calculated at CCSD(T)=FULL/TZVP
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' |
3749 |
3584 |
|
|
|
|
2 |
A' |
1740 |
1664 |
|
|
|
|
3 |
A' |
1342 |
1283 |
|
|
|
|
4 |
A' |
1313 |
1255 |
|
|
|
|
5 |
A' |
894 |
855 |
|
|
|
|
6 |
A' |
645 |
616 |
|
|
|
|
7 |
A' |
578 |
552 |
|
|
|
|
8 |
A" |
723 |
691 |
|
|
|
|
9 |
A" |
421 |
402 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5701.9 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 5451.0 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.